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

• ChemBase ID: 210858
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)O)O)c2c(n1C)cccc2
• Canonical SMILES: Oc1ccc(cc1O)CCn1cnc2c(c1=O)n(C)c1c2cccc1
• InChI: InChI=1S/C19H17N3O3/c1-21-14-5-3-2-4-13(14)17-18(21)19(25)22(11-20-17)9-8-12-6-7-15(23)16(24)10-12/h2-7,10-11,23-24H,8-9H2,1H3
• InChIKey: DWIZFBXSXXSPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266768
• PubChem CID: 1794379

CALCULATED PROPERTIES

• Acid pKa: 9.286852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5962515
• LogD (pH = 7.4): 2.5912917
• Log P: 2.5968606
• Molar Refractivity: 96.9862 cm^3
• Polarizability: 36.440536 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds