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80360-23-2 | 1-(Phenylsulfonyl)-1H-indole-2-carbaldehyde
CAS No: 80360-23-2 Catalog No: AG005BH6 MDL No:MFCD03086091
Product Description
Catalog Number:
AG005BH6
Chemical Name:
1-(Phenylsulfonyl)-1H-indole-2-carbaldehyde
CAS Number:
80360-23-2
Molecular Formula:
C15H11NO3S
Molecular Weight:
285.3177
MDL Number:
MFCD03086091
IUPAC Name:
1-(benzenesulfonyl)indole-2-carbaldehyde
InChI:
InChI=1S/C15H11NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-11H
InChI Key:
NWVOBVXBWUGTTO-UHFFFAOYSA-N
SMILES:
O=Cc1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.046g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.317g/mol
Monoisotopic Mass:
285.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| 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 |
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