1-(2,3-dihydro-1H-indol-1-yl)-2-hydroxyethan-1-one

• ChemBase ID: 267569
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(c2c(CC1)cccc2)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c12-7-10(13)11-6-5-8-3-1-2-4-9(8)11/h1-4,12H,5-7H2
• InChIKey: QEIBYDKZHUPRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-hydroxyethanone
• Synonyms: 1-(2,3-dihydro-1H-indol-1-yl)-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD12138100
• PubChem SID: 164323479
• PubChem CID: 18007138

CALCULATED PROPERTIES

• Acid pKa: 13.529984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2976627
• LogD (pH = 7.4): 0.29766238
• Log P: 0.2976627
• Molar Refractivity: 49.0487 cm^3
• Polarizability: 18.780779 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%