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206256-32-8 | 1H-Indole-2-carboxylic acid, 3-[(2-aminophenyl)sulfonyl]-5-chloro-, ethyl ester
CAS No: 206256-32-8 Catalog No: AG002IDX MDL No:
Product Description
Catalog Number:
AG002IDX
Chemical Name:
1H-Indole-2-carboxylic acid, 3-[(2-aminophenyl)sulfonyl]-5-chloro-, ethyl ester
CAS Number:
206256-32-8
Molecular Formula:
C17H15ClN2O4S
Molecular Weight:
378.8300
IUPAC Name:
ethyl 3-(2-aminophenyl)sulfonyl-5-chloro-1H-indole-2-carboxylate
InChI:
InChI=1S/C17H15ClN2O4S/c1-2-24-17(21)15-16(11-9-10(18)7-8-13(11)20-15)25(22,23)14-6-4-3-5-12(14)19/h3-9,20H,2,19H2,1H3
InChI Key:
YLPOCIPTIQBWAU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c2c(c1S(=O)(=O)c1ccccc1N)cc(cc2)Cl
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.044g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.827g/mol
Monoisotopic Mass:
378.044g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Design, molecular modeling, synthesis, and anti-HIV-1 activity of new indolyl aryl sulfones. Novel derivatives of the indole-2-carboxamide. | Journal of medicinal chemistry 20060601 |
| Docking and 3-D QSAR studies on indolyl aryl sulfones. Binding mode exploration at the HIV-1 reverse transcriptase non-nucleoside binding site and design of highly active N-(2-hydroxyethyl)carboxamide and N-(2-hydroxyethyl)carbohydrazide derivatives. | Journal of medicinal chemistry 20050113 |
| Novel indolyl aryl sulfones active against HIV-1 carrying NNRTI resistance mutations: synthesis and SAR studies. | Journal of medicinal chemistry 20030605 |
| Synthesis and biological evaluation of 5H-indolo [3,2-b][1,5]benzothiazepine derivatives, designed as conformationally constrained analogues of the human immunodeficiency virus type 1 reverse transcriptase inhibitor L-737,126. | Antiviral chemistry & chemotherapy 19980301 |
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