ISDA: 9T60

A1JT0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JT0

IUPAC Name: 3-(3-methylindol-1-yl)-~{N}-(4-phenylmethoxyphenyl)sulfonyl-propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCn1ccc2ccccc21)NS(=O)(=O)c1ccc(OCc2ccccc2)cc1

InChI: InChI=1S/C24H22N2O4S/c27-24(15-17-26-16-14-20-8-4-5-9-23(20)26)25-31(28,29)22-12-10-21(11-13-22)30-18-19-6-2-1-3-7-19/h1-14,16H,15,17-18H2,(H,25,27)

InChI Key: XLQUMZRFUDMNFB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H24 N2 O4 S

Molecular weight: 448.534

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(3-methylindol-1-yl)-~{N}-(4-phenylmethoxyphenyl)sulfonyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H24N2O4S/c1-19-17-27(24-10-6-5-9-23(19)24)16-15-25(28)26-32(29,30)22-13-11-21(12-14-22)31-18-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3,(H,26,28)
InChIKey	InChI	1.06	RWYXAIFLBGFYDA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(OCc3ccccc3)cc2)c4ccccc14
SMILES	CACTVS	3.385	Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(OCc3ccccc3)cc2)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3ccc(cc3)OCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3ccc(cc3)OCc4ccccc4

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