ISDA: 7HC4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A03

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

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 H18 N6 O3

Molecular weight: 354.363

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate
OpenEye OEToolkits	3.1.0.0	ethyl ~{N}-[4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-9~{H}-pyrimido[4,5-b]indol-8-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C17H18N6O3/c1-2-26-17(25)20-11-6-3-5-10-13-15(21-14(10)11)18-9-19-16(13)22-23-8-4-7-12(23)24/h3,5-6,9H,2,4,7-8H2,1H3,(H,20,25)(H2,18,19,21,22)
InChIKey	InChI	1.06	DTTQNQUZFTVYFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES	CACTVS	3.385	CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O

Chemical Database Mapping

Database	Reference ID
PubChem	176491779