2-cyano-3-(1H-indol-4-yl)propanamide

• ChemBase ID: 124654
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(C(=O)N)(C#N)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: N#CC(C(=O)N)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C12H11N3O/c13-7-9(12(14)16)6-8-2-1-3-11-10(8)4-5-15-11/h1-5,9,15H,6H2,(H2,14,16)
• InChIKey: COOBKZDQKZLUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(1H-indol-4-yl)propanamide
• IUPAC Traditional name: 2-cyano-3-(1H-indol-4-yl)propanamide
• Synonyms: 2-cyano-3-(1H-indol-4-yl)propanamide

Database IDs

• PubChem SID: 162219007
• PubChem CID: 51052042

CALCULATED PROPERTIES

• Acid pKa: 8.770062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1397856
• LogD (pH = 7.4): 1.12258
• Log P: 1.1400099
• Molar Refractivity: 60.1463 cm^3
• Polarizability: 23.947437 Å^3
• Polar Surface Area: 82.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true