ISDA: 9QKL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7T

IUPAC Name: 3-(1~{H}-indol-3-yl)-~{N}-[3-(methylsulfonylamino)phenyl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1

InChI: InChI=1S/C17H16N2O/c20-17(19-14-6-2-1-3-7-14)11-10-13-12-18-16-9-5-4-8-15(13)16/h1-9,12,18H,10-11H2,(H,19,20)

InChI Key: FJVGEMBYUUJBHN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O3 S

Molecular weight: 357.427

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(1~{H}-indol-3-yl)-~{N}-[3-(methylsulfonylamino)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19N3O3S/c1-25(23,24)21-15-6-4-5-14(11-15)20-18(22)10-9-13-12-19-17-8-3-2-7-16(13)17/h2-8,11-12,19,21H,9-10H2,1H3,(H,20,22)
InChIKey	InChI	1.06	NBNCZACQFGTJPG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)NC(=O)CCc2c[nH]c3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cccc(c1)NC(=O)CCc2c[nH]c3c2cccc3