1H-indole-3-carboxamide

• ChemBase ID: 215897
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(c[nH]c2c1cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)
• InChIKey: LSGKMZLPZFPAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-carboxamide
• IUPAC Traditional name: 1H-indole-3-carboxamide
• Synonyms: 1H-indole-3-carboxamide; 1H-Indole-3-carboxylic acid amide

Database IDs

• CAS Number: 1670-85-5
• MDL Number: MFCD00460642
• PubChem SID: 164271807
• PubChem CID: 2192542

CALCULATED PROPERTIES

• Acid pKa: 12.467289
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9226479
• LogD (pH = 7.4): 0.92264456
• Log P: 0.92264813
• Molar Refractivity: 46.2229 cm^3
• Polarizability: 18.380405 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%; 95+%
• Classification: Genuine Natural Compounds