3-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 191543
• Molecular Formular: C20H18N4O5
• Molecular Mass: 394.38072
• Monoisotopic Mass: 394.1277197
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)/N=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)/N=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H18N4O5/c1-27-15-6-11(4-5-14(15)25)9-22-24-10-21-18-12-7-16(28-2)17(29-3)8-13(12)23-19(18)20(24)26/h4-10,23,25H,1-3H3/b22-9+
• InChIKey: DDHHWMYAORHJJZ-LSFURLLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247453
• PubChem CID: 5897861

CALCULATED PROPERTIES

• Acid pKa: 9.556298
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1061351
• LogD (pH = 7.4): 2.103191
• Log P: 2.1061745
• Molar Refractivity: 108.333 cm^3
• Polarizability: 40.52792 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds