2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 356004
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c1(c2nc(c3cc(C(=O)O)c(cc3)OCC)ccn2)c[nH]c2c1cccc2
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H17N3O3/c1-2-27-19-8-7-13(11-15(19)21(25)26)17-9-10-22-20(24-17)16-12-23-18-6-4-3-5-14(16)18/h3-12,23H,2H2,1H3,(H,25,26)
• InChIKey: FLSURUVKIHHARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5995612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.38096
• LogD (pH = 7.4): 0.9013929
• Log P: 4.1535916
• Molar Refractivity: 112.4521 cm^3
• Polarizability: 41.704 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.89
• LOG S: -5.14
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5