2-(4-cyanophenyl)-1H-indole-6-carbonitrile

• ChemBase ID: 165015
• Molecular Formular: C16H9N3
• Molecular Mass: 243.26276
• Monoisotopic Mass: 243.0796473
• SMILES: c1c(cc2c(c1)cc([nH]2)c1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cc2c([nH]1)cc(cc2)C#N
• InChI: InChI=1S/C16H9N3/c17-9-11-1-4-13(5-2-11)16-8-14-6-3-12(10-18)7-15(14)19-16/h1-8,19H
• InChIKey: YZFPEVUESUWHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenyl)-1H-indole-6-carbonitrile
• IUPAC Traditional name: 2-(4-cyanophenyl)-1H-indole-6-carbonitrile
• Synonyms: 2-(4-Cyanophenyl)-1H-indole-6-carbonitrile; 2-(p-Cyanophenyl)-Indole-6-carbonitrile; 6-Cyano-2-(4-cyanophenyl)indole

Database IDs

• CAS Number: 28719-00-8
• PubChem SID: 162259148
• PubChem CID: 12459409

CALCULATED PROPERTIES

• Acid pKa: 14.274475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3514266
• LogD (pH = 7.4): 3.3514266
• Log P: 3.3514266
• Molar Refractivity: 73.6014 cm^3
• Polarizability: 30.28558 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sullfoxide
• Apperance: Pale Yellow Solid