3-hydroxy-5-methyl-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dien-1-yl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 191110
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(CC(=O)/C=C/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cc(C)cc2)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C21H19NO3/c1-15-11-12-19-18(13-15)21(25,20(24)22-19)14-17(23)10-6-5-9-16-7-3-2-4-8-16/h2-13,25H,14H2,1H3,(H,22,24)/b9-5+,10-6+
• InChIKey: OIXSHZJIDWYQQO-NXZHAISVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methyl-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dien-1-yl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-5-methyl-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dien-1-yl]-1H-indol-2-one

Database IDs

• PubChem SID: 164247020
• PubChem CID: 5734070

CALCULATED PROPERTIES

• Acid pKa: 11.606067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8775399
• LogD (pH = 7.4): 3.8775136
• Log P: 3.8775403
• Molar Refractivity: 100.9989 cm^3
• Polarizability: 37.16404 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds