Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
TL;DR: Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate (CAS 116736-14-2) is a chemical compound with molecular formula C25H22BrNO3S and molecular weight 495.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
Also Known As: Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate, ethyl 1-benzyl-6-bromo-5-hydroxy-2-((phenylthio)methyl)-1H-indole-3-carboxylate, ethyl 1-benzyl-6-bromo-5-hydroxy-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
| Molecular Formula | C25H22BrNO3S |
|---|---|
| Molecular Weight | 495.05 g/mol |
| LogP | 6.6267 |
| Topological Polar Surface Area | 51.46 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 495.05038 |
| Heavy Atoms | 31 |
| Complexity | 1206.1545 |
Chemical Identifiers
| CAS Number | 116736-14-2 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)CC3=CC=CC=C3)CSC4=CC=CC=C4 |
Product Overview
Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate (CAS 116736-14-2), with molecular formula C25H22BrNO3S and molecular weight 495.05 g/mol. IUPAC: ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate.
Chemical Property Profile of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
Property Insights of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
The XLogP value of 6.6267 indicates that Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.46 Ų, Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The CAS number of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate is 116736-14-2.
What is the molecular formula of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The molecular formula of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate is C25H22BrNO3S.
What is the molecular weight of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The molecular weight of Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate is 495.05 g/mol.
Where can I buy Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate?
You can request a quote for Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.