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

• ChemBase ID: 192768
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C20H19N3O4/c1-25-13-6-4-12(5-7-13)10-23-11-21-18-14-8-16(26-2)17(27-3)9-15(14)22-19(18)20(23)24/h4-9,11,22H,10H2,1-3H3
• InChIKey: UQOJWAKSTATUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248678
• PubChem CID: 1784494

CALCULATED PROPERTIES

• Acid pKa: 11.293812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.218389
• LogD (pH = 7.4): 2.2185886
• Log P: 2.2186403
• Molar Refractivity: 102.7623 cm^3
• Polarizability: 39.18073 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds