4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

C27H26N2O — CID 3560873

IUPAC4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESCCCCCCCc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C27H26N2O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)24-23(17-28)18(2)29-26-21-11-8-9-12-22(21)27(30)25(24)26/h8-9,11-16H,3-7,10H2,1-2H3
InChIKeyUXIFKMQPIPBQDC-UHFFFAOYSA-N
MW394.52 g/mol
LogP6.65
Rot. Bonds7

About 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile

4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 3560873) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID3560873
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
SMILESCCCCCCCc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C27H26N2O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)24-23(17-28)18(2)29-26-21-11-8-9-12-22(21)27(30)25(24)26/h8-9,11-16H,3-7,10H2,1-2H3
InChIKeyUXIFKMQPIPBQDC-UHFFFAOYSA-N
XLogP6.65
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11H-Indeno[1,2-b]quinolin-11-one
CID 245882
6-Methyl-11H-indeno[1,2-b]quinolin-11-one
CID 618572
2-Methyl-5-oxo-4-phenyl-5H-indeno[1,2-b]pyridine-3-carbonitrile
CID 752980
2,4-dimethyl-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile
CID 902287
1,3-Diphenyl-4-azafluorenone
CID 630508
9-oxo-9H-indeno(1,2-b)pyrazine-2,3-dicarbonitrile
CID 292929
6-Methyl-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 16065634
2-methyl-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile
CID 902286
6,7-Dimethyl-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 155514671
4-Phenyl-2-[2-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one
CID 167529325
4-Phenyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one
CID 167529326
4-Phenyl-2-[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyridin-5-one
CID 167529329

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile (CID 3560873) is 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is CCCCCCCc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is UXIFKMQPIPBQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)24-23(17-28)18(2)29-26-21-11-8-9-12-22(21)27(30)25(24)26/h8-9,11-16H,3-7,10H2,1-2H3.
What are the key properties of 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile?
4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3560873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).