1-(5-hydroxy-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 113378
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c([nH]c2c1cc(cc2)O)C)C(=O)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)C)c([nH]2)C
• InChI: InChI=1S/C11H11NO2/c1-6-11(7(2)13)9-5-8(14)3-4-10(9)12-6/h3-5,12,14H,1-2H3
• InChIKey: VUJJJKGOIKLXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57827-05-1
• MDL Number: MFCD02926892
• PubChem SID: 162099051
• PubChem CID: 763539

CALCULATED PROPERTIES

• Acid pKa: 9.112115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.525546
• LogD (pH = 7.4): 1.5173578
• Log P: 1.5256513
• Molar Refractivity: 54.6779 cm^3
• Polarizability: 21.645924 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.112

Product Information

• Purity: 93%