ISDA: 9T5Y

A1JTZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTZ

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCn1ccc2ccccc21)NS(=O)(=O)c1cccc(Oc2ccccc2)c1

InChI: InChI=1S/C23H20N2O4S/c26-23(14-16-25-15-13-18-7-4-5-12-22(18)25)24-30(27,28)21-11-6-10-20(17-21)29-19-8-2-1-3-9-19/h1-13,15,17H,14,16H2,(H,24,26)

InChI Key: RTJWMPRQKUTAOU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H22 N2 O4 S

Molecular weight: 434.507

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H22N2O4S/c1-18-17-26(23-13-6-5-12-22(18)23)15-14-24(27)25-31(28,29)21-11-7-10-20(16-21)30-19-8-3-2-4-9-19/h2-13,16-17H,14-15H2,1H3,(H,25,27)
InChIKey	InChI	1.06	RHHRBXMYQSCVMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(CCC(=O)N[S](=O)(=O)c2cccc(Oc3ccccc3)c2)c4ccccc14
SMILES	CACTVS	3.385	Cc1cn(CCC(=O)N[S](=O)(=O)c2cccc(Oc3ccccc3)c2)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3cccc(c3)Oc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3cccc(c3)Oc4ccccc4

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