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

• ChemBase ID: 159235
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(ccc2c(c1)CC(N2C(=O)C)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC(N2C(=O)C)C
• InChI: InChI=1S/C11H13NO2/c1-7-5-9-6-10(14)3-4-11(9)12(7)8(2)13/h3-4,6-7,14H,5H2,1-2H3
• InChIKey: KIGIIYSBSKZYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-2-methyl-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(2,3-Dihydro-5-hydroxy-2-methyl-1H-indol-1-yl)-ethanone; 1-Acetyl-2,3-dihydro-2-methyl-1H-indol-5-ol

Database IDs

• CAS Number: 186792-92-7
• PubChem SID: 162253370
• PubChem CID: 71312866

CALCULATED PROPERTIES

• Acid pKa: 9.345782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2278589
• LogD (pH = 7.4): 1.2230569
• Log P: 1.2279204
• Molar Refractivity: 53.7462 cm^3
• Polarizability: 20.603258 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - A173685

An indole derivative.