1-(1-benzyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 58084
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: c1(cn(c2c1cccc2)Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H15NO/c1-13(19)16-12-18(11-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-10,12H,11H2,1H3
• InChIKey: ZKPMMGGHAVKPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzylindol-3-yl)ethanone
• Synonyms: 1-(1-Benzyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD00437128
• PubChem SID: 162062847
• PubChem CID: 273511

CALCULATED PROPERTIES

• Acid pKa: 15.719173
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5778046
• LogD (pH = 7.4): 3.5778046
• Log P: 3.5778046
• Molar Refractivity: 77.0566 cm^3
• Polarizability: 30.727053 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false