ISDA: 9UFF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EO6

IUPAC Name: ~{N}-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-2,5-dimethoxy-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2c3c(cccc13)C(=O)N2)c1ccccc1

InChI: InChI=1S/C18H12N2O2/c21-17(11-5-2-1-3-6-11)19-14-9-10-15-16-12(14)7-4-8-13(16)18(22)20-15/h1-10H,(H,19,21)(H,20,22)

InChI Key: GEAQUZMJAADWTK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 N2 O4

Molecular weight: 376.405

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-2,5-dimethoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N2O4/c1-4-24-18-10-9-17(14-6-5-7-15(20(14)18)22(24)26)23-21(25)16-12-13(27-2)8-11-19(16)28-3/h5-12H,4H2,1-3H3,(H,23,25)
InChIKey	InChI	1.06	CKSKYOPLEGIFCP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)c2cccc3c(NC(=O)c4cc(OC)ccc4OC)ccc1c23
SMILES	CACTVS	3.385	CCN1C(=O)c2cccc3c(NC(=O)c4cc(OC)ccc4OC)ccc1c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1c2ccc(c3c2c(ccc3)C1=O)NC(=O)c4cc(ccc4OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CCN1c2ccc(c3c2c(ccc3)C1=O)NC(=O)c4cc(ccc4OC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	16849098
ZINC	ZINC000013972660