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

• ChemBase ID: 225025
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H18N2O3/c1-26-17-7-8-19-18(11-17)16(12-22-19)9-15-10-20(24)23(21(15)25)13-14-5-3-2-4-6-14/h2-9,11-12,22H,10,13H2,1H3/b15-9-
• InChIKey: VHECVHRDBKSLDM-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280935
• PubChem CID: 52905596

CALCULATED PROPERTIES

• Acid pKa: 16.326588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9502149
• LogD (pH = 7.4): 2.9502149
• Log P: 2.9502149
• Molar Refractivity: 99.4868 cm^3
• Polarizability: 39.082836 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds