3-(2-hydroxyethyl)-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186720
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c12c(ncn(c2=O)CCO)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: OCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C13H13N3O3/c1-19-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3
• InChIKey: CJGIWBLOGGBULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242630
• PubChem CID: 933128

CALCULATED PROPERTIES

• Acid pKa: 11.316916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11901113
• LogD (pH = 7.4): 0.11935657
• Log P: 0.1194077
• Molar Refractivity: 71.5156 cm^3
• Polarizability: 27.023287 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