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

• ChemBase ID: 192342
• Molecular Formular: C22H22N4O6
• Molecular Mass: 438.43328
• Monoisotopic Mass: 438.15393444
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)/N=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=N/n2cnc3c(c2=O)[nH]c2c3cc(c(c2)OC)OC)cc(c1OC)OC
• InChI: InChI=1S/C22H22N4O6/c1-28-15-8-13-14(9-16(15)29-2)25-20-19(13)23-11-26(22(20)27)24-10-12-6-17(30-3)21(32-5)18(7-12)31-4/h6-11,25H,1-5H3/b24-10+
• InChIKey: ICKHGMYOIAHKNT-YSURURNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248252
• PubChem CID: 6875305

CALCULATED PROPERTIES

• Acid pKa: 10.889851
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0943944
• LogD (pH = 7.4): 2.0942738
• Log P: 2.0943973
• Molar Refractivity: 119.2785 cm^3
• Polarizability: 44.971634 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds