2-(7-ethyl-1H-indol-3-yl)acetonitrile

• ChemBase ID: 272637
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: [nH]1c2c(c(c1)CC#N)cccc2CC
• Canonical SMILES: N#CCc1c[nH]c2c1cccc2CC
• InChI: InChI=1S/C12H12N2/c1-2-9-4-3-5-11-10(6-7-13)8-14-12(9)11/h3-5,8,14H,2,6H2,1H3
• InChIKey: ISFLKAMEECHDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-ethyl-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(7-ethyl-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(7-ethyl-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD11112013
• PubChem SID: 164328547
• PubChem CID: 51698390

CALCULATED PROPERTIES

• Acid pKa: 14.4666815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7256951
• LogD (pH = 7.4): 2.725695
• Log P: 2.7256951
• Molar Refractivity: 57.0736 cm^3
• Polarizability: 22.723698 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%