7,8-dimethoxy-3-[(2-methoxyphenyl)methyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 192471
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccccc1OC
• InChI: InChI=1S/C20H19N3O4/c1-25-15-7-5-4-6-12(15)10-23-11-21-18-13-8-16(26-2)17(27-3)9-14(13)22-19(18)20(23)24/h4-9,11,22H,10H2,1-3H3
• InChIKey: DBIHUYBNMSJNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[(2-methoxyphenyl)methyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3-[(2-methoxyphenyl)methyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164248381
• PubChem CID: 1776609

CALCULATED PROPERTIES

• Acid pKa: 11.293675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.218365
• LogD (pH = 7.4): 2.218588
• Log P: 2.2186403
• Molar Refractivity: 102.7623 cm^3
• Polarizability: 39.180973 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