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

• ChemBase ID: 194608
• Molecular Formular: C26H22N2O3
• Molecular Mass: 410.46448
• Monoisotopic Mass: 410.16304257
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)Cc2ccccc2)CC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H22N2O3/c1-31-20-11-7-10-19(14-20)28-25(29)15-22(26(28)30)23-17-27(16-18-8-3-2-4-9-18)24-13-6-5-12-21(23)24/h2-14,17,22H,15-16H2,1H3
• InChIKey: WQZMFCZDRSEDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250518
• PubChem CID: 5238671

CALCULATED PROPERTIES

• Acid pKa: 16.03208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.454193
• LogD (pH = 7.4): 4.454193
• Log P: 4.454193
• Molar Refractivity: 118.6842 cm^3
• Polarizability: 46.920853 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (9:1)
• Classification: Derivatives & analogs of Natural Compounds