3-hydroxy-1-methyl-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one hydrate

• ChemBase ID: 118966
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)C)O.O
• Canonical SMILES: CC(=O)CC1(O)c2ccccc2N(C1=O)C.O
• InChI: InChI=1S/C12H13NO3.H2O/c1-8(14)7-12(16)9-5-3-4-6-10(9)13(2)11(12)15;/h3-6,16H,7H2,1-2H3;1H2
• InChIKey: VHSYRWVLCYGZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-methyl-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one hydrate
• IUPAC Traditional name: 3-hydroxy-1-methyl-3-(2-oxopropyl)indol-2-one hydrate
• Synonyms: 3-hydroxy-1-methyl-3-(2-oxopropyl)indolin-2-one hydrate

Database IDs

• PubChem SID: 162107366
• PubChem CID: 44657762

CALCULATED PROPERTIES

• Acid pKa: 11.698939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34153703
• LogD (pH = 7.4): 0.3415155
• Log P: 0.3415373
• Molar Refractivity: 58.3388 cm^3
• Polarizability: 22.547775 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O