3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 186859
• Molecular Formular: C20H18N4O6
• Molecular Mass: 410.38012
• Monoisotopic Mass: 410.12263432
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/c1cc(c(c(c1)OC)O)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H18N4O6/c1-28-11-4-5-13-12(8-11)16-17(22-13)19(26)24(20(27)23-16)21-9-10-6-14(29-2)18(25)15(7-10)30-3/h4-9,22,25H,1-3H3,(H,23,27)/b21-9+
• InChIKey: BHOHZFPKTPAQCA-ZVBGSRNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC Traditional name: 3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164242769
• PubChem CID: 5905262

CALCULATED PROPERTIES

• Acid pKa: 8.954925
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.7782297
• LogD (pH = 7.4): 2.7665823
• Log P: 2.7783802
• Molar Refractivity: 109.2097 cm^3
• Polarizability: 41.049652 Å^3
• Polar Surface Area: 125.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds