N-methyl-1H-indole-3-carboxamide

• ChemBase ID: 266515
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O/c1-11-10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3,(H,11,13)
• InChIKey: RUXBERIDJONIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-methyl-1H-indole-3-carboxamide
• Synonyms: N-methyl-1H-indole-3-carboxamide

Database IDs

• MDL Number: MFCD12193321
• PubChem SID: 164322425
• PubChem CID: 13068482

CALCULATED PROPERTIES

• Acid pKa: 12.426328
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.146324
• LogD (pH = 7.4): 1.1463202
• Log P: 1.1463242
• Molar Refractivity: 51.1196 cm^3
• Polarizability: 20.226173 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%