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

• ChemBase ID: 199006
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C)CC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)CC(C1=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H18N2O3/c1-21-12-15(13-7-3-4-8-16(13)21)14-11-19(23)22(20(14)24)17-9-5-6-10-18(17)25-2/h3-10,12,14H,11H2,1-2H3
• InChIKey: XSAXZURSTXYZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254916
• PubChem CID: 2960422

CALCULATED PROPERTIES

• Acid pKa: 15.990089
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7297199
• LogD (pH = 7.4): 2.7297199
• Log P: 2.72972
• Molar Refractivity: 94.0716 cm^3
• Polarizability: 37.304882 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds