ISDA: 7HC7

A1A00
CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A00

IUPAC Name: N-cyclopropyl-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=C(Nc1cccc2c1[nH]c1ncnc(NN3CCCC3=O)c12)NC1CC1

InChI: InChI=1S/C18H19N7O2/c26-13-5-2-8-25(13)24-17-14-11-3-1-4-12(22-18(27)21-10-6-7-10)15(11)23-16(14)19-9-20-17/h1,3-4,9-10H,2,5-8H2,(H2,21,22,27)(H2,19,20,23,24)

InChI Key: ICIAISPSYYZBKM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N7 O2

Molecular weight: 365.389

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea
OpenEye OEToolkits	3.1.0.0	1-cyclopropyl-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	12.01	O=C(NC1CC1)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C18H19N7O2/c26-13-5-2-8-25(13)24-17-14-11-3-1-4-12(22-18(27)21-10-6-7-10)15(11)23-16(14)19-9-20-17/h1,3-4,9-10H,2,5-8H2,(H2,21,22,27)(H2,19,20,23,24)
InChIKey	InChI	1.06	ICIAISPSYYZBKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34
SMILES	CACTVS	3.385	O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c3c([nH]c2c(c1)NC(=O)NC4CC4)ncnc3NN5CCCC5=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c3c([nH]c2c(c1)NC(=O)NC4CC4)ncnc3NN5CCCC5=O

Chemical Database Mapping

Database	Reference ID
PubChem	176491784

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