3-(3-methyl-1H-indol-1-yl)propanenitrile

• ChemBase ID: 86027
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: n1(cc(c2c1cccc2)C)CCC#N
• Canonical SMILES: N#CCCn1cc(c2c1cccc2)C
• InChI: InChI=1S/C12H12N2/c1-10-9-14(8-4-7-13)12-6-3-2-5-11(10)12/h2-3,5-6,9H,4,8H2,1H3
• InChIKey: RGVHVYXPVVRNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-indol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3-methylindol-1-yl)propanenitrile
• Synonyms: 3-(3-methyl-1H-indol-1-yl)propanenitrile

Database IDs

• CAS Number: 4414-81-7
• MDL Number: MFCD00052087
• PubChem SID: 162073143
• PubChem CID: 2797175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.58205
• LogD (pH = 7.4): 2.58205
• Log P: 2.58205
• Molar Refractivity: 56.8457 cm^3
• Polarizability: 22.72632 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true