2-(1H-indol-3-yl)-2-methylpropanenitrile

• ChemBase ID: 795957
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: C(#N)C(C)(C)c1c[nH]c2c1cccc2
• Canonical SMILES: N#CC(c1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C12H12N2/c1-12(2,8-13)10-7-14-11-6-4-3-5-9(10)11/h3-7,14H,1-2H3
• InChIKey: CIPHSCQFFHSUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-methylpropanenitrile
• Synonyms: 2-(1H-indol-3-yl)-2-methylpropanenitrile 2-indol-3-yl-2-methyl-propionitrile

Database IDs

• CAS Number: 23078-29-7

CALCULATED PROPERTIES

• Acid pKa: 15.901108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8667057
• LogD (pH = 7.4): 2.8667057
• Log P: 2.8667057
• Molar Refractivity: 56.5069 cm^3
• Polarizability: 22.805614 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%