2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid

• ChemBase ID: 4706
• Molecular Formular: C24H23F3N2O5
• Molecular Mass: 476.4450296
• Monoisotopic Mass: 476.15590651
• SMILES: CCCc1c2onc(C(F)(F)F)c2ccc1OCCCOc1cc2c(cc1)n(cc2)CC(=O)O
• Canonical SMILES: CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
• InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)indol-1-yl]acetic acid
• Synonyms: 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

Database IDs

• PubChem SID: 99443524; 160968138
• PubChem CID: 9547900

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9562714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8181784
• LogD (pH = 7.4): 2.186074
• Log P: 5.369686
• Molar Refractivity: 117.6212 cm^3
• Polarizability: 46.16363 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.3
• LOG S: -4.59
• Solubility (Water): 1.22e-02 g/l

DETAILS

DrugBank - DB07053

Drug information: experimental