3-(1-benzyl-1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 193934
• Molecular Formular: C29H25N3O2
• Molecular Mass: 447.5277
• Monoisotopic Mass: 447.19467706
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)Cc2ccccc2)CC1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CC(C(=O)N1CCc1c[nH]c2c1cccc2)c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H25N3O2/c33-28-16-24(29(34)32(28)15-14-21-17-30-26-12-6-4-10-22(21)26)25-19-31(18-20-8-2-1-3-9-20)27-13-7-5-11-23(25)27/h1-13,17,19,24,30H,14-16,18H2
• InChIKey: DOCWRDCHTGLTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249844
• PubChem CID: 4313715

CALCULATED PROPERTIES

• Acid pKa: 16.154858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.065802
• LogD (pH = 7.4): 5.065802
• Log P: 5.065802
• Molar Refractivity: 132.8975 cm^3
• Polarizability: 53.37859 Å^3
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds