3-hydroxy-1-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190642
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)c2ccccc2N(C1=O)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H17NO3/c1-20-17-10-6-5-9-16(17)19(23,18(20)22)13-15(21)12-11-14-7-3-2-4-8-14/h2-12,23H,13H2,1H3/b12-11+
• InChIKey: QBIWXBIFXGLHSQ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246552
• PubChem CID: 5824417

CALCULATED PROPERTIES

• Acid pKa: 11.686056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.700969
• LogD (pH = 7.4): 2.7009468
• Log P: 2.7009692
• Molar Refractivity: 88.755 cm^3
• Polarizability: 33.794674 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds