1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate
TL;DR: 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate (CAS 77965-44-7) is a chemical compound with molecular formula C28H31ClN2O6S and molecular weight 558.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonic acid;methyl 5-chloro-1-[2-(dimethylamino)ethyl]-3-phenylmethoxyindole-2-carboxylate
Also Known As: 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate, 1-(beta-Dimethylaminoaethyl)-2-methoxycarbonyl-3-benzyloxy-5-chlor-indol-toluol-4-sulfonat, 1- -2-methoxycarbonyl-3-benzyloxy-5-chlor-indol-toluol-4-sulfonat, 4-Methylbenzene-1-sulfonic acid--methyl 3-(benzyloxy)-5-chloro-1-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate (1/1), 4-methylbenzenesulfonic acid,methyl 5-chloro-1-[2-(dimethylamino)ethyl]-3-phenylmethoxyindole-2-carboxylate
| Molecular Formula | C28H31ClN2O6S |
|---|---|
| Molecular Weight | 558.16 g/mol |
| LogP | 5.46362 |
| Topological Polar Surface Area | 98.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 558.1591 |
| Heavy Atoms | 38 |
| Complexity | 1483.5648 |
Chemical Identifiers
| CAS Number | 77965-44-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)CCN1C2=C(C=C(C=C2)Cl)C(=C1C(=O)OC)OCC3=CC=CC=C3 |
Product Overview
1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate (CAS 77965-44-7), with molecular formula C28H31ClN2O6S and molecular weight 558.16 g/mol. IUPAC: 4-methylbenzenesulfonic acid;methyl 5-chloro-1-[2-(dimethylamino)ethyl]-3-phenylmethoxyindole-2-carboxylate.
Chemical Property Profile of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate
Property Insights of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate
The XLogP value of 5.46362 indicates that 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.07 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate. Following Lipinski's Rule of Five, 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate?
The CAS number of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate is 77965-44-7.
What is the molecular formula of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate?
The molecular formula of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate is C28H31ClN2O6S.
What is the molecular weight of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate?
The molecular weight of 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate is 558.16 g/mol.
Where can I buy 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate?
You can request a quote for 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-(phenylmethoxy)-, methyl ester, 4-methylbenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.