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

• ChemBase ID: 207806
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CC)CC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C21H20N2O3/c1-3-22-13-18(16-9-4-5-10-19(16)22)17-12-20(24)23(21(17)25)14-7-6-8-15(11-14)26-2/h4-11,13,17H,3,12H2,1-2H3
• InChIKey: CEWCQDFZKNQARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263716
• PubChem CID: 4833668

CALCULATED PROPERTIES

• Acid pKa: 16.032085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.086528
• LogD (pH = 7.4): 3.086528
• Log P: 3.086528
• Molar Refractivity: 98.8202 cm^3
• Polarizability: 39.147045 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds