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

• ChemBase ID: 190631
• Molecular Formular: C20H16BrNO3
• Molecular Mass: 398.24994
• Monoisotopic Mass: 397.03135538
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)/C=C/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cc(Br)cc2)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C20H16BrNO3/c21-15-10-11-18-17(12-15)20(25,19(24)22-18)13-16(23)9-5-4-8-14-6-2-1-3-7-14/h1-12,25H,13H2,(H,22,24)/b8-4+,9-5+
• InChIKey: CQIGURIVHUVBSH-KBXRYBNXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246541
• PubChem CID: 5730439

CALCULATED PROPERTIES

• Acid pKa: 11.488292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.132871
• LogD (pH = 7.4): 4.132837
• Log P: 4.1328716
• Molar Refractivity: 103.5805 cm^3
• Polarizability: 38.12308 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds