3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 59009
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1ccc2[nH]c(c(c2c1)C)C(=O)N
• Canonical SMILES: NC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C10H10N2O/c1-6-7-4-2-3-5-8(7)12-9(6)10(11)13/h2-5,12H,1H3,(H2,11,13)
• InChIKey: AGLXAUZHPJSEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-methyl-1H-indole-2-carboxamide
• Synonyms: 3-Methyl-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD01652233
• PubChem SID: 162063772
• PubChem CID: 2752629

CALCULATED PROPERTIES

• Acid pKa: 13.596776
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3560705
• LogD (pH = 7.4): 1.3560704
• Log P: 1.3560706
• Molar Refractivity: 51.1416 cm^3
• Polarizability: 20.146694 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false