1-(1,2-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 59016
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1ccc2n(c(c(c2c1)C(=O)C)C)C
• Canonical SMILES: CC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C12H13NO/c1-8-12(9(2)14)10-6-4-5-7-11(10)13(8)3/h4-7H,1-3H3
• InChIKey: RTIDNJAWGADXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: INDOLE12DIMETHYL3acetyl
• Synonyms: 1-(1,2-Dimethyl-1H-indol-3-yl)ethanone

Database IDs

• CAS Number: 33022-90-1
• MDL Number: MFCD00834233
• PubChem SID: 162063779
• PubChem CID: 285755

CALCULATED PROPERTIES

• Acid pKa: 15.839256
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0528927
• LogD (pH = 7.4): 2.0528927
• Log P: 2.0528927
• Molar Refractivity: 57.5937 cm^3
• Polarizability: 22.846874 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false