methyl 2-{8-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate

• ChemBase ID: 201884
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c12c(ncn(c1=O)CC(=O)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C14H13N3O4/c1-20-8-3-4-10-9(5-8)12-13(16-10)14(19)17(7-15-12)6-11(18)21-2/h3-5,7,16H,6H2,1-2H3
• InChIKey: FWNXYXVCMMDWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{8-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate
• IUPAC Traditional name: methyl 2-{8-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}acetate

Database IDs

• PubChem SID: 164257794
• PubChem CID: 908997

CALCULATED PROPERTIES

• Acid pKa: 11.302955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43331617
• LogD (pH = 7.4): 0.43333855
• Log P: 0.43338707
• Molar Refractivity: 76.077 cm^3
• Polarizability: 29.032192 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds