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

• ChemBase ID: 187446
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: c12c(ncn(c1=O)CC(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C13H11N3O3/c1-19-10(17)6-16-7-14-11-8-4-2-3-5-9(8)15-12(11)13(16)18/h2-5,7,15H,6H2,1H3
• InChIKey: OJJJNJREOLVSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243356
• PubChem CID: 933410

CALCULATED PROPERTIES

• Acid pKa: 11.049856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59096456
• LogD (pH = 7.4): 0.5909718
• Log P: 0.5910583
• Molar Refractivity: 69.6138 cm^3
• Polarizability: 26.496286 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds