3-hydroxy-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190419
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)c1ccc(cc1)C(C)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)CC(=O)c1ccc(cc1)C(C)C)cccc2
• InChI: InChI=1S/C19H19NO3/c1-12(2)13-7-9-14(10-8-13)17(21)11-19(23)15-5-3-4-6-16(15)20-18(19)22/h3-10,12,23H,11H2,1-2H3,(H,20,22)
• InChIKey: RPDSJMGTMYGAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1H-indol-2-one

Database IDs

• PubChem SID: 164246329
• PubChem CID: 3145267

CALCULATED PROPERTIES

• Acid pKa: 11.329779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1470933
• LogD (pH = 7.4): 3.1470435
• Log P: 3.147094
• Molar Refractivity: 89.6797 cm^3
• Polarizability: 33.863953 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