1-(1H-indol-3-yl)-2-methylpropan-1-one

• ChemBase ID: 312306
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(c[nH]c2c1cccc2)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H13NO/c1-8(2)12(14)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3
• InChIKey: LPQKIWOJXOTFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(1H-indol-3-yl)-2-methylpropan-1-one
• Synonyms: 1-(1H-indol-3-yl)-2-methyl-1-propanone

Database IDs

• CAS Number: 57642-07-6
• MDL Number: MFCD00464343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8731775
• LogD (pH = 7.4): 2.873177
• Log P: 2.8731775
• Molar Refractivity: 56.7487 cm^3
• Polarizability: 23.015148 Å^3
• Polar Surface Area: 32.86 Å^2