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

• ChemBase ID: 194749
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)CC1OCCC1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CC1CCCO1
• InChI: InChI=1S/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3
• InChIKey: PIIHQTSURJJFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250659
• PubChem CID: 3699473

CALCULATED PROPERTIES

• Acid pKa: 11.29851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0701325
• LogD (pH = 7.4): 1.0703757
• Log P: 1.0704274
• Molar Refractivity: 89.9412 cm^3
• Polarizability: 34.417034 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds