ISDA: 9SY7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRX

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N2 O3 S

Molecular weight: 280.343

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H16N2O3S/c1-10-9-15(12-6-4-3-5-11(10)12)8-7-13(16)14-19(2,17)18/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKey	InChI	1.06	HTPFWCPBRWHLQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(CCC(=O)N[S](C)(=O)=O)c2ccccc12
SMILES	CACTVS	3.385	Cc1cn(CCC(=O)N[S](C)(=O)=O)c2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)C