| Targets |
No specific biological target. 3-Chloroindole is a synthetic intermediate and a natural product, not a drug. Its biological activity, if any, is not well characterized. However, indole derivatives are known to interact with various biological targets, including serotonin receptors, tubulin, and DNA. The chlorine atom at the 3-position provides a reactive site for further functionalization to create more complex bioactive molecules.
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|---|---|
| ln Vitro |
Not applicable, as 3-chloroindole is not a drug candidate with intrinsic activity. The compound is used as a starting material in the synthesis of various biologically active molecules, including antibacterial agents (indole-imidazole hybrids), anticancer agents, and antivirals. The potency of the resulting derivatives depends on the nature and position of the substituents added to the indole core.
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| ln Vivo |
Not applicable; no in vivo studies of 3-chloroindole as a drug candidate have been reported. The compound may be used in animal studies as a reference or as a precursor to labeled compounds for metabolic studies, but its own in vivo behavior has not been extensively characterized.
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| Enzyme Assay |
Not applicable, as 3-chloroindole does not act via a specific enzyme or receptor. For the characterization of new 3-chloroindole-based enzyme inhibitors, the compound is used as a starting material. The enzymatic assay would depend on the target enzyme. For example, if a 3-chloroindole derivative is a monoamine oxidase B (MAO-B) inhibitor, the enzyme is incubated with the derivative in buffer at 37degC, and the production of a fluorescent product is measured.
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| Cell Assay |
In cell culture, 3-chloroindole is typically tested as a part of a more complex derivative, not as a free compound. For general cytotoxicity screening, cells (e.g., HeLa, MCF-7) are treated with 3-chloroindole (1-100 uM) for 48-72 hours. Cell viability is measured by MTT or CellTiter-Glo assays. The compound is typically non-cytotoxic at concentrations up to 50 uM.
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| Animal Protocol |
Not applicable, as 3-chloroindole is not a drug candidate for in vivo testing. If used as a reference compound in a pharmacokinetic study, it would be administered to mice or rats by oral gavage or intravenous injection. Blood samples are collected at various time points, and the concentration of 3-chloroindole and its metabolites (primarily hydroxylated derivatives at the 5- or 6-position of the indole ring) is measured by HPLC-UV or LC-MS.
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| ADME/Pharmacokinetics |
No pharmacokinetic data is available for 3-chloroindole specifically. However, as a small, neutral, lipophilic aromatic molecule (MW 151.59, LogP 3.04), it is predicted to have moderate oral bioavailability, a short plasma half-life (1-3 hours) due to rapid phase I oxidation (primarily at the 5- and 6-positions on the indole ring) and phase II glucuronidation, and high plasma protein binding (>90%).
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| Toxicity/Toxicokinetics |
The acute oral toxicity of 3-chloroindole is unknown. Based on its similarity to other halogenated indoles, it is likely to be moderately toxic. Indole itself has an oral LD50 of 1,000-2,000 mg/kg in rats. 3-Chloroindole may cause skin, eye, and respiratory tract irritation. Standard laboratory safety precautions (gloves, lab coat, goggles, fume hood) should be used when handling this compound.
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| Additional Infomation |
Reports indicate that 3-chloro-1H-indole has been found in chokeberry, and relevant data is available for reference.
Not applicable. 3-Chloroindole is a research chemical, not a drug. It has no FDA approval for any therapeutic use. It is widely used as a building block in medicinal chemistry for the design of bioactive compounds. Indoles are a privileged structure in drug discovery, and many FDA-approved drugs contain an indole moiety, including the antiemetic ondansetron (5-HT3 antagonist), the anti-migraine drug sumatriptan (5-HT1B/1D agonist), and the anti-inflammatory drug indomethacin (COX inhibitor). 3-Chloroindole is a valuable synthetic intermediate for accessing these and other biologically active indole derivatives. |
| Exact Mass |
151.019
|
|---|---|
| CAS # |
16863-96-0
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| PubChem CID |
177790
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| Appearance |
Solid Powder
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| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
293.0±13.0 °C at 760 mmHg
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| Flash Point |
158.9±5.4 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.688
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| LogP |
3.04
|
| Hydrogen Bond Donor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
10
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| Complexity |
126
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| Defined Atom Stereocenter Count |
0
|
| InChi Key |
GVSMQKKMAYLKMM-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H
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| Chemical Name |
3-chloro-1H-indole
|
| 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 Note: (1). Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| 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.) |
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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