1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 311134
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: n1(c(c(c2c1ccc(c2)O)C(=O)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(C)c(c2c1ccc(c2)O)C(=O)C
• InChI: InChI=1S/C18H17NO2/c1-11-4-6-14(7-5-11)19-12(2)18(13(3)20)16-10-15(21)8-9-17(16)19/h4-10,21H,1-3H3
• InChIKey: MGSCBXRDTPZALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
• Synonyms: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethanone

Database IDs

• CAS Number: 5165-56-0
• MDL Number: MFCD00490442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9205997
• LogD (pH = 7.4): 3.9122531
• Log P: 3.9207072
• Molar Refractivity: 94.7127 cm^3
• Polarizability: 33.74711 Å^3
• Polar Surface Area: 42.23 Å^2