1-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 256421
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO/c1-7-11(8(2)13)9-5-3-4-6-10(9)12-7/h3-6,12H,1-2H3
• InChIKey: VFPVFOXCCXHMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1H-indol-3-yl)ethanone
• Synonyms: 1-(2-methyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD00189245
• PubChem SID: 164312331
• PubChem CID: 285754

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.651885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8292166
• LogD (pH = 7.4): 1.8292165
• Log P: 1.8292166
• Molar Refractivity: 52.697 cm^3
• Polarizability: 21.084917 Å^3
• Polar Surface Area: 32.86 Å^2

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%