3-hydroxy-3-(4-methyl-2-oxopentyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 186592
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)CC(C)C)O
• Canonical SMILES: CC(CC(=O)CC1(O)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)7-10(16)8-14(18)11-5-3-4-6-12(11)15-13(14)17/h3-6,9,18H,7-8H2,1-2H3,(H,15,17)
• InChIKey: VFMXOJLDGJRYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(4-methyl-2-oxopentyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(4-methyl-2-oxopentyl)-1H-indol-2-one

Database IDs

• PubChem SID: 164242502
• PubChem CID: 3096628

CALCULATED PROPERTIES

• Acid pKa: 11.544972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9095944
• LogD (pH = 7.4): 1.9095643
• Log P: 1.9095948
• Molar Refractivity: 68.9994 cm^3
• Polarizability: 26.220547 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds