ISDA: 7FZU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NC0

IUPAC Name: 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)N1CCc2ccccc21

InChI: InChI=1S/C15H14N2O/c18-15(16-13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-9H,10-11H2,(H,16,18)

InChI Key: RIAYZJVKRQJSBF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 N2 O3

Molecular weight: 282.294

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid
OpenEye OEToolkits	2.0.7	2-(2,3-dihydroindol-1-ylcarbonylamino)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NC(=O)N1CCc2ccccc21
InChI	InChI	1.06	InChI=1S/C16H14N2O3/c19-15(20)12-6-2-3-7-13(12)17-16(21)18-10-9-11-5-1-4-8-14(11)18/h1-8H,9-10H2,(H,17,21)(H,19,20)
InChIKey	InChI	1.06	SEVISWFLUIXPLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccccc1NC(=O)N2CCc3ccccc23
SMILES	CACTVS	3.385	OC(=O)c1ccccc1NC(=O)N2CCc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCN2C(=O)Nc3ccccc3C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCN2C(=O)Nc3ccccc3C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	61190858