ISDA: 9CXY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A5Z

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

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: C17 H19 N7 O2

Molecular weight: 353.378

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-ethyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea
OpenEye OEToolkits	2.0.7	1-ethyl-3-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCNC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C17H19N7O2/c1-2-18-17(26)21-11-6-3-5-10-13-15(22-14(10)11)19-9-20-16(13)23-24-8-4-7-12(24)25/h3,5-6,9H,2,4,7-8H2,1H3,(H2,18,21,26)(H2,19,20,22,23)
InChIKey	InChI	1.06	LEZGKDXUGJKABK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES	CACTVS	3.385	CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O