3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione

• ChemBase ID: 215950
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)CC(C1=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC1CC(=O)N(C1=O)c1ccccc1)c[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-27-16-7-8-18-17(11-16)14(13-23-18)9-10-22-19-12-20(25)24(21(19)26)15-5-3-2-4-6-15/h2-8,11,13,19,22-23H,9-10,12H2,1H3
• InChIKey: WRBSYGJAGIIMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-phenylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164271860
• PubChem CID: 4874281

CALCULATED PROPERTIES

• Acid pKa: 13.870665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34213823
• LogD (pH = 7.4): 1.3353705
• Log P: 2.452928
• Molar Refractivity: 101.6433 cm^3
• Polarizability: 40.67668 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds