2-(1H-indol-2-yl)propanenitrile

• ChemBase ID: 165093
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1ccc2c(c1)cc([nH]2)C(C)C#N
• Canonical SMILES: N#CC(c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H10N2/c1-8(7-12)11-6-9-4-2-3-5-10(9)13-11/h2-6,8,13H,1H3
• InChIKey: UGPRHWJHDKGZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)propanenitrile
• IUPAC Traditional name: 2-(1H-indol-2-yl)propanenitrile
• Synonyms: α-Methyl-1H-indole-2-acetonitrile; 2-(1-Cyanoethyl)indole

Database IDs

• CAS Number: 76017-87-3
• PubChem SID: 162259226
• PubChem CID: 4591210

CALCULATED PROPERTIES

• Acid pKa: 14.054644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2306924
• LogD (pH = 7.4): 2.2306924
• Log P: 2.2306924
• Molar Refractivity: 51.8834 cm^3
• Polarizability: 20.959106 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Crystalline Solid

DETAILS

Toronto Research Chemicals - C980450

A useful intermediate for the synthesis of pharmaceutical actives, intermediates and fine chemicals.

REFERENCES

• Pezzuto, J.M., et al.: Biochem., 20, 298 (1981)
• Takeda, K., et al.: Chem. Pharm. Bull., 29, 1280 (1981)