ISDA: 9M9K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENF

IUPAC Name: 5-azanyl-1-methyl-3~{H}-indol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2ccccc2N1

InChI: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

InChI Key: JYGFTBXVXVMTGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N2 O

Molecular weight: 162.188

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-azanyl-1-methyl-3~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N2O/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5,10H2,1H3
InChIKey	InChI	1.06	ZGLUKQQSWABKDH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)Cc2cc(N)ccc12
SMILES	CACTVS	3.385	CN1C(=O)Cc2cc(N)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2CC1=O)N
SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2CC1=O)N

Chemical Database Mapping