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206256-23-7 | 1H-Indole-2-carboxylic acid, 3-[(2-amino-5-chlorophenyl)thio]-, ethyl ester
CAS No: 206256-23-7 Catalog No: AG002IE4 MDL No:
Product Description
Catalog Number:
AG002IE4
Chemical Name:
1H-Indole-2-carboxylic acid, 3-[(2-amino-5-chlorophenyl)thio]-, ethyl ester
CAS Number:
206256-23-7
Molecular Formula:
C17H15ClN2O2S
Molecular Weight:
346.8312
IUPAC Name:
ethyl 3-(2-amino-5-chlorophenyl)sulfanyl-1H-indole-2-carboxylate
InChI:
InChI=1S/C17H15ClN2O2S/c1-2-22-17(21)15-16(11-5-3-4-6-13(11)20-15)23-14-9-10(18)7-8-12(14)19/h3-9,20H,2,19H2,1H3
InChI Key:
JOAZAGOUKKSIPI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c2c(c1Sc1cc(Cl)ccc1N)cccc2
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.054g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.829g/mol
Monoisotopic Mass:
346.054g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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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