4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase ID: 225050
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C22H18N2O5/c1-13(25)29-17-5-3-16(4-6-17)24-21(26)10-14(22(24)27)9-15-12-23-20-8-7-18(28-2)11-19(15)20/h3-9,11-12,23H,10H2,1-2H3/b14-9-
• InChIKey: USKBCDYTUXDWRQ-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164280960
• PubChem CID: 52905647

CALCULATED PROPERTIES

• Acid pKa: 16.323246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4909582
• LogD (pH = 7.4): 2.4909613
• Log P: 2.4909613
• Molar Refractivity: 105.7842 cm^3
• Polarizability: 41.6389 Å^3
• Polar Surface Area: 88.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds