8-methoxy-3-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase ID: 192657
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c12c(=O)n(c(=O)[nH]c1c1c([nH]2)ccc(c1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)c1ccccc1OC
• InChI: InChI=1S/C18H15N3O4/c1-24-10-7-8-12-11(9-10)15-16(19-12)17(22)21(18(23)20-15)13-5-3-4-6-14(13)25-2/h3-9,19H,1-2H3,(H,20,23)
• InChIKey: PNWAXCAEJJVYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC Traditional name: 8-methoxy-3-(2-methoxyphenyl)-1H,5H-pyrimido[5,4-b]indole-2,4-dione

Database IDs

• PubChem SID: 164248567
• PubChem CID: 906259

CALCULATED PROPERTIES

• Acid pKa: 9.845864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3319845
• LogD (pH = 7.4): 2.3305569
• Log P: 2.3320026
• Molar Refractivity: 92.3408 cm^3
• Polarizability: 35.491955 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds