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

• ChemBase ID: 210003
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1cc(c(cc1)O)O
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C20H19N3O4/c1-22-15-5-4-13(27-2)10-14(15)18-19(22)20(26)23(11-21-18)8-7-12-3-6-16(24)17(25)9-12/h3-6,9-11,24-25H,7-8H2,1-2H3
• InChIKey: JECNVRJCCSMBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265913
• PubChem CID: 1789284

CALCULATED PROPERTIES

• Acid pKa: 9.286852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4386587
• LogD (pH = 7.4): 2.4336212
• Log P: 2.4391894
• Molar Refractivity: 103.4494 cm^3
• Polarizability: 38.96066 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds