2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase ID: 264964
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)N)C)C
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H12N2O/c1-6-7(2)13-10-4-3-8(11(12)14)5-9(6)10/h3-5,13H,1-2H3,(H2,12,14)
• InChIKey: MGDDNBUVXGOULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-5-carboxamide
• Synonyms: 2,3-dimethyl-1H-indole-5-carboxamide

Database IDs

• MDL Number: MFCD03926451
• PubChem SID: 164320874
• PubChem CID: 4770376

CALCULATED PROPERTIES

• Acid pKa: 14.54145
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6356307
• LogD (pH = 7.4): 1.6356308
• Log P: 1.6356308
• Molar Refractivity: 56.4138 cm^3
• Polarizability: 21.90283 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%