N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 58999
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc2[nH]c(c(c2c1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C11H12N2O/c1-7-8-5-3-4-6-9(8)13-10(7)11(14)12-2/h3-6,13H,1-2H3,(H,12,14)
• InChIKey: KENVSRZGRSDLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3-dimethyl-1H-indole-2-carboxamide
• Synonyms: N,3-Dimethyl-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD16618492
• PubChem SID: 162063762
• PubChem CID: 51342123

CALCULATED PROPERTIES

• Acid pKa: 13.563362
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5797466
• LogD (pH = 7.4): 1.5797464
• Log P: 1.5797467
• Molar Refractivity: 56.0383 cm^3
• Polarizability: 21.992504 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false