methyl 6-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate

• ChemBase ID: 660384
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C19H18FN3O2/c1-25-19(24)18-4-2-3-13(21-18)10-23-8-7-17-15(11-23)14-9-12(20)5-6-16(14)22-17/h2-6,9,22H,7-8,10-11H2,1H3
• InChIKey: ADTONEBBOKISHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyridine-2-carboxylate
• Synonyms: methyl 6-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.985647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5188293
• LogD (pH = 7.4): 2.662714
• Log P: 2.6648946
• Molar Refractivity: 92.7879 cm^3
• Polarizability: 36.379513 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.25
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4