1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 184896
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)C(=CC1=O)C)CCc1c2c([nH]c1)ccc(c2)OCc1ccccc1
• Canonical SMILES: O=C1C=C(C(=O)N1CCc1c[nH]c2c1cc(OCc1ccccc1)cc2)C
• InChI: InChI=1S/C22H20N2O3/c1-15-11-21(25)24(22(15)26)10-9-17-13-23-20-8-7-18(12-19(17)20)27-14-16-5-3-2-4-6-16/h2-8,11-13,23H,9-10,14H2,1H3
• InChIKey: ATHHFMDHJPDGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methylpyrrole-2,5-dione

Database IDs

• PubChem SID: 164240806
• PubChem CID: 1162919

CALCULATED PROPERTIES

• Acid pKa: 16.467281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6620219
• LogD (pH = 7.4): 3.6620219
• Log P: 3.6620219
• Molar Refractivity: 104.1351 cm^3
• Polarizability: 40.849483 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds