1-(1H-indol-3-yl)butan-1-one

• ChemBase ID: 312624
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
• InChIKey: CPSCIKJSJRJTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)butan-1-one
• IUPAC Traditional name: 1-(1H-indol-3-yl)butan-1-one
• Synonyms: 1-(1H-indol-3-yl)-1-butanone

Database IDs

• CAS Number: 22582-67-8
• MDL Number: MFCD00086142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7747598
• LogD (pH = 7.4): 2.7747593
• Log P: 2.7747598
• Molar Refractivity: 56.7752 cm^3
• Polarizability: 23.015224 Å^3
• Polar Surface Area: 32.86 Å^2