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

• ChemBase ID: 189977
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)/C=C/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cccc2)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C20H17NO3/c22-16(11-5-4-10-15-8-2-1-3-9-15)14-20(24)17-12-6-7-13-18(17)21-19(20)23/h1-13,24H,14H2,(H,21,23)/b10-4+,11-5+
• InChIKey: MZIDKDPPIHIDQR-ZVSIBQGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245887
• PubChem CID: 5767392

CALCULATED PROPERTIES

• Acid pKa: 11.536824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3641186
• LogD (pH = 7.4): 3.3640876
• Log P: 3.3641188
• Molar Refractivity: 95.9577 cm^3
• Polarizability: 35.399044 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