1-(1H-indol-7-yl)ethan-1-one

• ChemBase ID: 88277
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: [nH]1c2c(cccc2cc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C10H9NO/c1-7(12)9-4-2-3-8-5-6-11-10(8)9/h2-6,11H,1H3
• InChIKey: BJFCCDMOVSQLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-indol-7-yl)ethanone
• Synonyms: 1-(1H-Indol-7-yl)ethan-1-one; 7-Acetyl-1H-indole

Database IDs

• CAS Number: 104019-20-7
• PubChem SID: 162075256
• PubChem CID: 13770534

CALCULATED PROPERTIES

• Acid pKa: 14.860114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6296554
• LogD (pH = 7.4): 1.6296554
• Log P: 1.6296554
• Molar Refractivity: 47.5473 cm^3
• Polarizability: 19.317858 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant