ISDA: 9RFO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFM

IUPAC Name: 2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-(2-sulfamoylethyl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1ccc2ccccc21

InChI: InChI=1S/C15H11NO/c17-15(13-7-2-1-3-8-13)16-11-10-12-6-4-5-9-14(12)16/h1-11H

InChI Key: DIQDUFVJZPNLJQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H22 Cl N3 O5 S

Molecular weight: 463.934

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-(2-sulfamoylethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22ClN3O5S/c1-13-17(12-20(26)24-9-10-31(23,28)29)18-11-16(30-2)7-8-19(18)25(13)21(27)14-3-5-15(22)6-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,26)(H2,23,28,29)
InChIKey	InChI	1.06	AAOQDHDMZVCMMU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n(c(C)c(CC(=O)NCC[S](N)(=O)=O)c2c1)C(=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	COc1ccc2n(c(C)c(CC(=O)NCC[S](N)(=O)=O)c2c1)C(=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCS(=O)(=O)N