4-chloro-9-methoxy-5H-pyrimido[5,4-b]indole

• ChemBase ID: 120639
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: c12[nH]c3c(c1ncnc2Cl)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1c1ncnc(c1[nH]2)Cl
• InChI: InChI=1S/C11H8ClN3O/c1-16-7-4-2-3-6-8(7)9-10(15-6)11(12)14-5-13-9/h2-5,15H,1H3
• InChIKey: AZGSGDAPZUDANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-9-methoxy-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4-chloro-9-methoxy-5H-pyrimido[5,4-b]indole
• Synonyms: 4-chloro-9-methoxy-5H-pyrimido[5,4-b]indole

Database IDs

• PubChem SID: 162214992
• PubChem CID: 5423078

CALCULATED PROPERTIES

• Acid pKa: 10.839599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2197738
• LogD (pH = 7.4): 2.2196379
• Log P: 2.2197762
• Molar Refractivity: 62.0938 cm^3
• Polarizability: 25.732807 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true