(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

• ChemBase ID: 225059
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-27-18-7-8-20-19(13-18)17(14-23-20)11-16-12-21(25)24(22(16)26)10-9-15-5-3-2-4-6-15/h2-8,11,13-14,23H,9-10,12H2,1H3/b16-11-
• InChIKey: QAOGESVIJUVWDN-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: (3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164280969
• PubChem CID: 52905661

CALCULATED PROPERTIES

• Acid pKa: 16.326689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.238876
• LogD (pH = 7.4): 3.238876
• Log P: 3.238876
• Molar Refractivity: 104.2418 cm^3
• Polarizability: 40.929817 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds