3-[(E)-[(2,3-dimethoxyphenyl)methylidene]amino]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 192584
• Molecular Formular: C21H20N4O5
• Molecular Mass: 408.4073
• Monoisotopic Mass: 408.14336976
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)/N=C/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)/C=N/n1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C21H20N4O5/c1-27-15-7-5-6-12(20(15)30-4)10-23-25-11-22-18-13-8-16(28-2)17(29-3)9-14(13)24-19(18)21(25)26/h5-11,24H,1-4H3/b23-10+
• InChIKey: KGRDNOXMYUKMIT-AUEPDCJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-[(2,3-dimethoxyphenyl)methylidene]amino]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[(E)-[(2,3-dimethoxyphenyl)methylidene]amino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164248494
• PubChem CID: 6875469

CALCULATED PROPERTIES

• Acid pKa: 10.889828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2520664
• LogD (pH = 7.4): 2.251945
• Log P: 2.2520685
• Molar Refractivity: 112.8153 cm^3
• Polarizability: 42.43722 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds