(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(5-methoxy-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 217991
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: N1(C(=O)/C(=C/c2c3c([nH]c2)ccc(c3)OC)/C(=O)NC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C/1\C(=O)NC(=O)N(C1=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H23N3O6/c1-31-16-5-6-19-17(12-16)15(13-25-19)11-18-22(28)26-24(30)27(23(18)29)9-8-14-4-7-20(32-2)21(10-14)33-3/h4-7,10-13,25H,8-9H2,1-3H3,(H,26,28,30)/b18-11+
• InChIKey: YHYRFZAOZSIUKS-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(5-methoxy-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(5-methoxy-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164273901
• PubChem CID: 16407977

CALCULATED PROPERTIES

• Acid pKa: 8.084507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.644846
• LogD (pH = 7.4): 2.5653596
• Log P: 2.645962
• Molar Refractivity: 120.8616 cm^3
• Polarizability: 47.170475 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds