1-(1H-indol-5-yl)ethan-1-one

• ChemBase ID: 92072
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: [nH]1ccc2c1ccc(c2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H9NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-6,11H,1H3
• InChIKey: GOFIUEUUROFVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)ethan-1-one
• IUPAC Traditional name: ketone, indol-5-yl methyl
• Synonyms: 1-(1H-Indol-5-yl)ethan-1-one; 5-Acetyl-1H-indole

Database IDs

• CAS Number: 53330-94-2
• MDL Number: MFCD00481875
• PubChem SID: 162078770
• PubChem CID: 40732

CALCULATED PROPERTIES

• Acid pKa: 15.626757
• 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: 19.314238 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant