3-benzyl-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 197828
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c12c(ncn(c1=O)Cc1ccccc1)c1c([nH]2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c1-23-13-7-8-14-15(9-13)20-17-16(14)19-11-21(18(17)22)10-12-5-3-2-4-6-12/h2-9,11,20H,10H2,1H3
• InChIKey: QAYOYLHEYYDGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-benzyl-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164253738
• PubChem CID: 907606

CALCULATED PROPERTIES

• Acid pKa: 10.992841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5335906
• LogD (pH = 7.4): 2.5338807
• Log P: 2.5339828
• Molar Refractivity: 89.8359 cm^3
• Polarizability: 34.152203 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds