3-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase ID: 532379
• Molecular Formular: C19H17FN2OS
• Molecular Mass: 340.4144832
• Monoisotopic Mass: 340.10456239
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C19H17FN2OS/c20-13-3-6-18-16(10-13)17-12-22(8-7-19(17)21-18)11-15-5-4-14(24-15)2-1-9-23/h3-6,10,21,23H,7-9,11-12H2
• InChIKey: UQKOUFAEJQEADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• Synonyms: 3-{5-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3049207
• LogD (pH = 7.4): 3.3097596
• Log P: 3.3635828
• Molar Refractivity: 92.9355 cm^3
• Polarizability: 36.545353 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.79
• LOG S: -3.06
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 4