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

• ChemBase ID: 219139
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: C1(C(=O)N(c2c1cccc2)C/C=C/c1ccccc1)(CC(=O)c1c(O)cccc1)O
• Canonical SMILES: Oc1ccccc1C(=O)CC1(O)C(=O)N(c2c1cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H21NO4/c27-22-15-7-4-12-19(22)23(28)17-25(30)20-13-5-6-14-21(20)26(24(25)29)16-8-11-18-9-2-1-3-10-18/h1-15,27,30H,16-17H2/b11-8+
• InChIKey: RCRLDEFIHWQGFH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275049
• PubChem CID: 16409058

CALCULATED PROPERTIES

• Acid pKa: 10.066715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4469624
• LogD (pH = 7.4): 4.446046
• Log P: 4.4469743
• Molar Refractivity: 115.5169 cm^3
• Polarizability: 43.976814 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds