ISDA: 9IDB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I3D

IUPAC Name: 2-oxidanylidene-1,3-dihydroindole-5-carboxylic acid

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 H7 N O3

Molecular weight: 177.157

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-oxidanylidene-1,3-dihydroindole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H7NO3/c11-8-4-6-3-5(9(12)13)1-2-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey	InChI	1.06	LLLKBUWXODIMEW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2NC(=O)Cc2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2NC(=O)Cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)CC(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)CC(=O)N2

Chemical Database Mapping