7,8-dimethoxy-3-[3-(propan-2-yloxy)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 199587
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCOC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCCOC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)25-7-5-6-21-10-19-16-12-8-14(23-3)15(24-4)9-13(12)20-17(16)18(21)22/h8-11,20H,5-7H2,1-4H3
• InChIKey: IIELGDFUZAZUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[3-(propan-2-yloxy)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(3-isopropoxypropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164255497
• PubChem CID: 1804004

CALCULATED PROPERTIES

• Acid pKa: 11.302478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4377803
• LogD (pH = 7.4): 1.4381526
• Log P: 1.4382056
• Molar Refractivity: 96.7628 cm^3
• Polarizability: 36.977776 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds