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

• ChemBase ID: 194132
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: [C@@]1(C(=O)Nc2c1cccc2)(CC(=O)C)O
• Canonical SMILES: CC(=O)C[C@]1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c1-7(13)6-11(15)8-4-2-3-5-9(8)12-10(11)14/h2-5,15H,6H2,1H3,(H,12,14)/t11-/m1/s1
• InChIKey: CBMTTXBZZZABGG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3R)-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one

Database IDs

• PubChem SID: 164250042
• PubChem CID: 697275

CALCULATED PROPERTIES

• Acid pKa: 11.5456705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47747084
• LogD (pH = 7.4): 0.47744069
• Log P: 0.47747123
• Molar Refractivity: 55.2229 cm^3
• Polarizability: 20.714962 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds