ISDA: 9SX4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRB

IUPAC Name: 2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrole-3-carbaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)nc1

InChI: InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

InChI Key: AWOGYKQLZGNICG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N2 O

Molecular weight: 214.263

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-dimethyl-1-(4-methylpyridin-2-yl)pyrrole-3-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14N2O/c1-9-4-5-14-13(6-9)15-10(2)7-12(8-16)11(15)3/h4-8H,1-3H3
InChIKey	InChI	1.06	PIGJZPZYWKFDBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccnc(c1)n2c(C)cc(C=O)c2C
SMILES	CACTVS	3.385	Cc1ccnc(c1)n2c(C)cc(C=O)c2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1)n2c(cc(c2C)C=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1)n2c(cc(c2C)C=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	885302
ZINC	ZINC000000457456