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

• ChemBase ID: 200091
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c12c(ncn(c2=O)CCO)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: OCCn1cnc2c(c1=O)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C13H13N3O3/c1-19-8-2-3-9-10(6-8)15-12-11(9)14-7-16(4-5-17)13(12)18/h2-3,6-7,15,17H,4-5H2,1H3
• InChIKey: CPJGXJJVPCVFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256001
• PubChem CID: 908370

CALCULATED PROPERTIES

• Acid pKa: 10.998014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11914081
• LogD (pH = 7.4): 0.1193082
• Log P: 0.1194077
• Molar Refractivity: 71.5156 cm^3
• Polarizability: 27.022999 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds