1H-indole-4-carboxamide

• ChemBase ID: 270561
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c12c(C(=O)N)cccc1[nH]cc2
• Canonical SMILES: NC(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C9H8N2O/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H,(H2,10,12)
• InChIKey: ACRGIRLCXXEJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-4-carboxamide
• IUPAC Traditional name: indole-4-carboxamide
• Synonyms: 1H-indole-4-carboxamide

Database IDs

• MDL Number: MFCD09834878
• PubChem SID: 164326471
• PubChem CID: 594836

CALCULATED PROPERTIES

• Acid pKa: 14.68091
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.922648
• LogD (pH = 7.4): 0.92264813
• Log P: 0.92264813
• Molar Refractivity: 46.2229 cm^3
• Polarizability: 18.377909 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%