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| Targets |
Methyl 1H-indole-6-carboxylate is a synthetic intermediate and biochemical reagent rather than a direct pharmacological agent. As a building block, it does not have specific biological receptors as its primary targets. The indole scaffold is a privileged structure in medicinal chemistry, found in many bioactive compounds including neurotransmitters, hormones, and pharmaceuticals. The compound's ester and indole functionalities allow for diverse chemical transformations, including hydrolysis, amidation, and electrophilic aromatic substitution. Derivatives synthesized from this building block may interact with various biological targets, including kinases, receptors, and enzymes. Its primary value lies in its utility as a synthetic intermediate.
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| ln Vitro |
Product details: methyl ester of indole-6-carboxylic acid; methyl indole-6-carboxylate
In vitro, methyl 1H-indole-6-carboxylate is used as a biochemical reagent and organic compound for biomedical research. It is the methyl ester of indole-6-carboxylic acid and serves as a building block for the synthesis of various bioactive compounds. Cellular assays are typically performed on the final compounds synthesized from this building block rather than on the building block itself. The compound's indole scaffold allows for various chemical transformations, including electrophilic aromatic substitution, N-alkylation, and ester hydrolysis, making it valuable for drug discovery, medicinal chemistry, and chemical synthesis. |
| ln Vivo |
In vivo data for methyl 1H-indole-6-carboxylate is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, indole-based pharmaceuticals synthesized using this building block may have various biological activities. The compound's primary value lies in its use as a synthetic intermediate for preparing bioactive molecules. Specific in vivo data for the parent compound is not available in the public literature. The compound is not a therapeutic agent itself.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for methyl 1H-indole-6-carboxylate are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in organic synthesis to prepare various bioactive compounds. A typical assay involves using the compound in chemical reactions, including ester hydrolysis, amidation, or electrophilic aromatic substitution. The compound is dissolved in organic solvents such as DMSO or ethanol. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for methyl 1H-indole-6-carboxylate are not standard, as the compound is primarily a synthetic intermediate. The compound is used in the preparation of various bioactive molecules. A typical protocol for evaluating the biological activity of synthesized compounds involves culturing appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations for 24-72 hours. Cell viability, proliferation, or specific signaling readouts are assessed. IC₅₀ or EC₅₀ values are calculated from dose-response curves. The compound itself is not typically tested in cellular assays.
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| Animal Protocol |
In vivo animal studies for methyl 1H-indole-6-carboxylate are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final bioactive compounds synthesized using this building block. These studies would evaluate efficacy, pharmacokinetics, and safety in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate for preparing various pharmaceuticals and research compounds.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for methyl 1H-indole-6-carboxylate is limited, as it is primarily a research reagent. The compound has a molecular weight of 175.19 g/mol and a molecular formula of C₁₀H₉NO₂. It is a solid at room temperature with a melting point of 76-80°C and a boiling point of 331.7°C. It has a LogP of 2.12 and a density of 1.3±0.1 g/cm³. The compound is stored as a powder at -20°C for up to 3 years or in solvent at -80°C for up to 6 months. As an ester, it may undergo hydrolysis to the corresponding acid in biological systems. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
Methyl 1H-indole-6-carboxylate is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain. The compound's primary hazard is associated with its use as a chemical intermediate.
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| Additional Infomation |
Methyl 1H-indole-6-carboxylate (CAS 50820-65-0) is a biochemical reagent with the molecular formula C₁₀H₉NO₂. It is the methyl ester of indole-6-carboxylic acid and is used as a building block in organic synthesis and biomedical research. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis.
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| Molecular Formula |
C10H9NO2
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| Molecular Weight |
175.19
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| Exact Mass |
175.063
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| CAS # |
50820-65-0
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| PubChem CID |
639844
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| Appearance |
Brown to purple solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
331.7±15.0 °C at 760 mmHg
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| Melting Point |
76-80 °C(lit.)
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| Flash Point |
154.4±20.4 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.639
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| LogP |
2.12
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
13
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| Complexity |
205
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC(=O)C1=CC2=C(C=C1)C=CN2
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| InChi Key |
AYYOZKHMSABVRP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
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| Chemical Name |
methyl 1H-indole-6-carboxylate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7081 mL | 28.5404 mL | 57.0809 mL | |
| 5 mM | 1.1416 mL | 5.7081 mL | 11.4162 mL | |
| 10 mM | 0.5708 mL | 2.8540 mL | 5.7081 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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