3-(1-benzyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 196828
• Molecular Formular: C25H20N2O3
• Molecular Mass: 396.4379
• Monoisotopic Mass: 396.14739251
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)Cc2ccccc2)CC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H20N2O3/c28-19-12-10-18(11-13-19)27-24(29)14-21(25(27)30)22-16-26(15-17-6-2-1-3-7-17)23-9-5-4-8-20(22)23/h1-13,16,21,28H,14-15H2
• InChIKey: SCQMXDPWMFVRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(1-benzylindol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164252738
• PubChem CID: 3756769

CALCULATED PROPERTIES

• Acid pKa: 9.01919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3081684
• LogD (pH = 7.4): 4.2980504
• Log P: 4.308299
• Molar Refractivity: 114.2019 cm^3
• Polarizability: 45.001125 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds