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206256-14-6 | 1H-Indole-2-carboxylic acid, 3-[(2-aminophenyl)thio]-, ethyl ester
CAS No: 206256-14-6 Catalog No: AG002ID5 MDL No:
Product Description
Catalog Number:
AG002ID5
Chemical Name:
1H-Indole-2-carboxylic acid, 3-[(2-aminophenyl)thio]-, ethyl ester
CAS Number:
206256-14-6
Molecular Formula:
C17H16N2O2S
Molecular Weight:
312.3861
IUPAC Name:
ethyl 3-(2-aminophenyl)sulfanyl-1H-indole-2-carboxylate
InChI:
InChI=1S/C17H16N2O2S/c1-2-21-17(20)15-16(11-7-3-5-9-13(11)19-15)22-14-10-6-4-8-12(14)18/h3-10,19H,2,18H2,1H3
InChI Key:
CTQVYIAOXRYGGZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c2c(c1Sc1ccccc1N)cccc2
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.387g/mol
Monoisotopic Mass:
312.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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 |
| 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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