3-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194651
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C21H21N3O5/c1-26-15-6-5-12(7-16(15)27-2)10-24-11-22-19-13-8-17(28-3)18(29-4)9-14(13)23-20(19)21(24)25/h5-9,11,23H,10H2,1-4H3
• InChIKey: PQTBJKIPVGUVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250561
• PubChem CID: 1748297

CALCULATED PROPERTIES

• Acid pKa: 11.293809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0607548
• LogD (pH = 7.4): 2.0609176
• Log P: 2.060969
• Molar Refractivity: 109.2255 cm^3
• Polarizability: 41.70785 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds