3-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190034
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)/C=C/c1occc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cccc2)/C=C/c1ccco1
• InChI: InChI=1S/C16H13NO4/c18-11(7-8-12-4-3-9-21-12)10-16(20)13-5-1-2-6-14(13)17-15(16)19/h1-9,20H,10H2,(H,17,19)/b8-7+
• InChIKey: INXITDUVMMOWQZ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-1H-indol-2-one

Database IDs

• PubChem SID: 164245944
• PubChem CID: 5733934

CALCULATED PROPERTIES

• Acid pKa: 11.536627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8971494
• LogD (pH = 7.4): 1.8971187
• Log P: 1.8971498
• Molar Refractivity: 78.03 cm^3
• Polarizability: 28.845703 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds