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

• ChemBase ID: 266514
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(C(=O)N(C)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C11H12N2O/c1-13(2)11(14)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,1-2H3
• InChIKey: FIIIKMCXRMYOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00983879
• PubChem SID: 164322424
• PubChem CID: 12205202

CALCULATED PROPERTIES

• Acid pKa: 13.38495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3700001
• LogD (pH = 7.4): 1.3699998
• Log P: 1.3700002
• Molar Refractivity: 56.0163 cm^3
• Polarizability: 22.07213 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%