ISDA: 9CXZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A54

IUPAC Name: N-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C14H13N5O/c20-11-6-3-7-19(11)18-14-12-9-4-1-2-5-10(9)17-13(12)15-8-16-14/h1-2,4-5,8H,3,6-7H2,(H2,15,16,17,18)

InChI Key: RQWBQNAVYXQASS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 N6 O2

Molecular weight: 324.337

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}acetamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C16H16N6O2/c1-9(23)19-11-5-2-4-10-13-15(20-14(10)11)17-8-18-16(13)21-22-7-3-6-12(22)24/h2,4-5,8H,3,6-7H2,1H3,(H,19,23)(H2,17,18,20,21)
InChIKey	InChI	1.06	WWBFXZHFHQEKKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES	CACTVS	3.385	CC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O