3-(7-ethyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 257614
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1(c[nH]c2c1cccc2CC)C(=O)CC#N
• Canonical SMILES: CCc1cccc2c1[nH]cc2C(=O)CC#N
• InChI: InChI=1S/C13H12N2O/c1-2-9-4-3-5-10-11(8-15-13(9)10)12(16)6-7-14/h3-5,8,15H,2,6H2,1H3
• InChIKey: JWYAUTCMQJMISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-ethyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(7-ethyl-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(7-ethyl-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11106797
• PubChem SID: 164313524
• PubChem CID: 28332465

CALCULATED PROPERTIES

• Acid pKa: 8.511076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5374
• LogD (pH = 7.4): 2.5054648
• Log P: 2.5378227
• Molar Refractivity: 62.5129 cm^3
• Polarizability: 24.57942 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%