2-cyano-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 124482
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)N)C#N
• Canonical SMILES: N#CC(C(=O)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H11N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7-8,15H,5H2,(H2,14,16)
• InChIKey: IACAYKZJTOEXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-cyano-3-(1H-indol-3-yl)propanamide
• Synonyms: 2-cyano-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 162218835
• PubChem CID: 51048497

CALCULATED PROPERTIES

• Acid pKa: 8.728555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1397625
• LogD (pH = 7.4): 1.1208206
• Log P: 1.1400099
• Molar Refractivity: 60.1463 cm^3
• Polarizability: 23.947655 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true