7-methoxy-3-(2-methoxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 197135
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12c(ncn(c2=O)CCOC)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COCCn1cnc2c(c1=O)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C14H15N3O3/c1-19-6-5-17-8-15-12-10-4-3-9(20-2)7-11(10)16-13(12)14(17)18/h3-4,7-8,16H,5-6H2,1-2H3
• InChIKey: BDWJTFCJAVQXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(2-methoxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7-methoxy-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164253045
• PubChem CID: 1750471

CALCULATED PROPERTIES

• Acid pKa: 10.998013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7622467
• LogD (pH = 7.4): 0.7624344
• Log P: 0.7625342
• Molar Refractivity: 76.2668 cm^3
• Polarizability: 28.932594 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds