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

• ChemBase ID: 201108
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1cc(c(cc1)O)O
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C20H19N3O5/c1-27-16-8-12-13(9-17(16)28-2)22-19-18(12)21-10-23(20(19)26)6-5-11-3-4-14(24)15(25)7-11/h3-4,7-10,22,24-25H,5-6H2,1-2H3
• InChIKey: MAACTNGXYIBORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257018
• PubChem CID: 1759067

CALCULATED PROPERTIES

• Acid pKa: 9.282679
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0573838
• LogD (pH = 7.4): 2.052227
• Log P: 2.057842
• Molar Refractivity: 105.0159 cm^3
• Polarizability: 39.730698 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds