ISDA: 7ZL2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IXB

IUPAC Name: (3S)-1-(3-aminocarbonylphenyl)carbonyl-2,3-dihydroindole-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)N1CCc2ccccc21

InChI: InChI=1S/C15H13NO/c17-15(13-7-2-1-3-8-13)16-11-10-12-6-4-5-9-14(12)16/h1-9H,10-11H2

InChI Key: NJZYEXUZNJGGPH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 N2 O4

Molecular weight: 310.304

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-1-(3-aminocarbonylphenyl)carbonyl-2,3-dihydroindole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14N2O4/c18-15(20)10-4-3-5-11(8-10)16(21)19-9-13(17(22)23)12-6-1-2-7-14(12)19/h1-8,13H,9H2,(H2,18,20)(H,22,23)/t13-/m1/s1
InChIKey	InChI	1.06	OYXRIJPFODLVER-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc(c1)C(=O)N2C[C@@H](C(O)=O)c3ccccc23
SMILES	CACTVS	3.385	NC(=O)c1cccc(c1)C(=O)N2C[CH](C(O)=O)c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(=O)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(CN2C(=O)c3cccc(c3)C(=O)N)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	124609712