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

• ChemBase ID: 58083
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(cn(c2c1cccc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3
• InChIKey: HYLFRICFKVJJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-methyl-3-acetyl-indole
• Synonyms: 1-(1-Methyl-1H-indol-3-yl)ethanone; 1-(1-methyl-1H-indol-3-yl)ethan-1-one

Database IDs

• CAS Number: 19012-02-3
• MDL Number: MFCD00540232
• PubChem SID: 162062846
• PubChem CID: 594156

CALCULATED PROPERTIES

• Acid pKa: 15.726973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8533314
• LogD (pH = 7.4): 1.8533314
• Log P: 1.8533314
• Molar Refractivity: 52.444 cm^3
• Polarizability: 21.083029 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%