methyl 3-(phenylthio)-1H-indole-2-carboxylate
TL;DR: methyl 3-(phenylthio)-1H-indole-2-carboxylate (CAS 116757-24-5) is a chemical compound with molecular formula C16H13NO2S and molecular weight 283.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-phenylsulfanyl-1H-indole-2-carboxylate
Also Known As: 3PhS-2IndolCOOMe, methyl 3-(phenylthio)-1H-indole-2-carboxylate, Methyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate, methyl 3-phenylsulfanyl-1H-indole-2-carboxylate, 5Cl3PhS-2IndolCONH2 inhibitor 9a
| Molecular Formula | C16H13NO2S |
|---|---|
| Molecular Weight | 283.07 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 283.0667 |
| Heavy Atoms | 20 |
| Complexity | 343.0 |
Chemical Identifiers
| CAS Number | 116757-24-5 |
|---|---|
| SMILES | COC(=O)C1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3 |
| InChIKey | ZFFZRQNMJVPVBG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
methyl 3-(phenylthio)-1H-indole-2-carboxylate (CAS 116757-24-5), with molecular formula C16H13NO2S and molecular weight 283.07 g/mol. IUPAC: methyl 3-phenylsulfanyl-1H-indole-2-carboxylate.
Chemical Property Profile of methyl 3-(phenylthio)-1H-indole-2-carboxylate
Property Insights of methyl 3-(phenylthio)-1H-indole-2-carboxylate
The XLogP value of 4.3 indicates that methyl 3-(phenylthio)-1H-indole-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.4 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 3-(phenylthio)-1H-indole-2-carboxylate. Following Lipinski's Rule of Five, methyl 3-(phenylthio)-1H-indole-2-carboxylate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 3-(phenylthio)-1H-indole-2-carboxylate?
The CAS number of methyl 3-(phenylthio)-1H-indole-2-carboxylate is 116757-24-5.
What is the molecular formula of methyl 3-(phenylthio)-1H-indole-2-carboxylate?
The molecular formula of methyl 3-(phenylthio)-1H-indole-2-carboxylate is C16H13NO2S.
What is the molecular weight of methyl 3-(phenylthio)-1H-indole-2-carboxylate?
The molecular weight of methyl 3-(phenylthio)-1H-indole-2-carboxylate is 283.07 g/mol.
Where can I buy methyl 3-(phenylthio)-1H-indole-2-carboxylate?
You can request a quote for methyl 3-(phenylthio)-1H-indole-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 3-(phenylthio)-1H-indole-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-(phenylthio)-1H-indole-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.