1-(6-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 36031
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1c(cc2[nH]cc(c2c1)C(=O)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C11H11NO/c1-7-3-4-9-10(8(2)13)6-12-11(9)5-7/h3-6,12H,1-2H3
• InChIKey: IFTSIDSUDOEALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-1H-indol-3-yl)ethanone
• Synonyms: 1-(6-Methyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD11212209
• PubChem SID: 160999338
• PubChem CID: 21304514

CALCULATED PROPERTIES

• Molar Refractivity: 52.5885 cm^3
• Polarizability: 21.085142 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.603545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1430767
• LogD (pH = 7.4): 2.1430764
• Log P: 2.1430767

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false