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

• ChemBase ID: 231345
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: c1(c(n(c2c1cccc2)CC)c1ccccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c(c2ccccc2)n(c2c1cccc2)CC
• InChI: InChI=1S/C19H16N2O/c1-2-21-16-11-7-6-10-15(16)18(17(22)12-13-20)19(21)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3
• InChIKey: AHBCWBZOKBZEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968061
• PubChem SID: 164287255
• PubChem CID: 3773164

CALCULATED PROPERTIES

• Acid pKa: 8.2010765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7266805
• LogD (pH = 7.4): 3.6638641
• Log P: 3.727543
• Molar Refractivity: 87.5297 cm^3
• Polarizability: 35.62896 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%