3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid

C25H23F3N2O4 — CID 11305969

IUPAC3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-2-22-20(29-24(34-22)16-3-5-18(6-4-16)25(26,27)28)11-14-33-19-7-8-21-17(15-19)9-12-30(21)13-10-23(31)32/h3-9,12,15H,2,10-11,13-14H2,1H3,(H,31,32)
InChIKeyNJQAAKNWASPOTJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.97
Rot. Bonds9

About 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid

3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid (PubChem CID 11305969) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid
PubChem CID11305969
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-2-22-20(29-24(34-22)16-3-5-18(6-4-16)25(26,27)28)11-14-33-19-7-8-21-17(15-19)9-12-30(21)13-10-23(31)32/h3-9,12,15H,2,10-11,13-14H2,1H3,(H,31,32)
InChIKeyNJQAAKNWASPOTJ-UHFFFAOYSA-N
XLogP5.97
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid (CID 11305969) is 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid is CCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CCC(=O)O)c1.
What is the InChIKey of 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The InChIKey is NJQAAKNWASPOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-2-22-20(29-24(34-22)16-3-5-18(6-4-16)25(26,27)28)11-14-33-19-7-8-21-17(15-19)9-12-30(21)13-10-23(31)32/h3-9,12,15H,2,10-11,13-14H2,1H3,(H,31,32).
What are the key properties of 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid has a molecular weight of 472.46 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11305969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).