3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 219539
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: C1(C(=O)N(c2c1cccc2)C/C=C/c1ccccc1)(CC(=O)c1c(cc(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1(O)c2ccccc2N(C1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H25NO5/c1-32-20-14-15-21(25(17-20)33-2)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-15,17,31H,16,18H2,1-2H3/b11-8+
• InChIKey: QHOKVMVZJJQULP-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275449
• PubChem CID: 16409440

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.785114
• Log P: 3.785197
• Molar Refractivity: 126.4624 cm^3
• Polarizability: 48.40586 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.117709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.785196

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds