3-(1-methyl-2-phenyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 231447
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: c1(c(n(c2c1cccc2)C)c1ccccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c(c2ccccc2)n(c2c1cccc2)C
• InChI: InChI=1S/C18H14N2O/c1-20-15-10-6-5-9-14(15)17(16(21)11-12-19)18(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChIKey: PDGSUVUSLPTBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-2-phenyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methyl-2-phenylindol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(1-Methyl-2-phenyl-1H-indol-3-yl)-3-oxo-propionitrile

Database IDs

• CAS Number: 568553-08-2
• MDL Number: MFCD03970364
• PubChem SID: 164287357
• PubChem CID: 2404762

CALCULATED PROPERTIES

• Acid pKa: 8.203358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.369877
• LogD (pH = 7.4): 3.3073666
• Log P: 3.3707352
• Molar Refractivity: 82.7811 cm^3
• Polarizability: 33.782112 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%