1H-indole-2-carboxamide

• ChemBase ID: 36103
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H2,10,12)
• InChIKey: VFHUJFBEFDVZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carboxamide
• IUPAC Traditional name: 1H-indole-2-carboxamide
• Synonyms: 1H-Indole-2-carboxamide

Database IDs

• CAS Number: 1670-84-4
• MDL Number: MFCD00231036
• PubChem SID: 160999410
• PubChem CID: 594832

CALCULATED PROPERTIES

• Acid pKa: 12.4118595
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.84264916
• LogD (pH = 7.4): 0.8426455
• Log P: 0.8426492
• Molar Refractivity: 46.1004 cm^3
• Polarizability: 18.380348 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 243 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%