ChemDiv1_002549
TL;DR: ChemDiv1_002549 (CAS 116736-31-3) is a chemical compound with molecular formula C27H27BrN2O3S and molecular weight 538.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Also Known As: ChemDiv1_002549, A1916/0080545, Ethyl 6-Bromo-4-((dimethylamino)methyl)-5-hydroxy-1-phenyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate, ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate, ethyl 6-bromo-4-(dimethylaminomethyl)-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
| Molecular Formula | C27H27BrN2O3S |
|---|---|
| Molecular Weight | 538.09 g/mol |
| LogP | 6.6292 |
| Topological Polar Surface Area | 54.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 538.0926 |
| Heavy Atoms | 34 |
| Complexity | 1304.457 |
Chemical Identifiers
| CAS Number | 116736-31-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=CC=C3)CSC4=CC=CC=C4 |
Product Overview
ChemDiv1_002549 (CAS 116736-31-3), with molecular formula C27H27BrN2O3S and molecular weight 538.09 g/mol. IUPAC: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
Chemical Property Profile of ChemDiv1_002549
Property Insights of ChemDiv1_002549
The XLogP value of 6.6292 indicates that ChemDiv1_002549 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.7 Ų, ChemDiv1_002549 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv1_002549 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_002549?
The CAS number of ChemDiv1_002549 is 116736-31-3.
What is the molecular formula of ChemDiv1_002549?
The molecular formula of ChemDiv1_002549 is C27H27BrN2O3S.
What is the molecular weight of ChemDiv1_002549?
The molecular weight of ChemDiv1_002549 is 538.09 g/mol.
Where can I buy ChemDiv1_002549?
You can request a quote for ChemDiv1_002549 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_002549?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_002549 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.