1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 59015
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1c(cc2[nH]c(c(c2c1)C(=O)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(c2C(=O)C)C
• InChI: InChI=1S/C12H13NO/c1-7-4-5-10-11(6-7)13-8(2)12(10)9(3)14/h4-6,13H,1-3H3
• InChIKey: URQFZAQYZPSEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dimethyl-1H-indol-3-yl)ethanone
• Synonyms: 1-(2,6-Dimethyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD16618495
• PubChem SID: 162063778
• PubChem CID: 51342127

CALCULATED PROPERTIES

• Acid pKa: 13.851591
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.342638
• LogD (pH = 7.4): 2.342638
• Log P: 2.342638
• Molar Refractivity: 57.7382 cm^3
• Polarizability: 22.848932 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false