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

C25H23F3N2O4 — CID 11213607

IUPAC2-[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(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-3-22-20(29-23(34-22)16-4-6-18(7-5-16)25(26,27)28)11-13-33-19-8-9-21-17(14-19)10-12-30(21)15(2)24(31)32/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,31,32)
InChIKeyVZTCFGNEVJESPD-UHFFFAOYSA-N
MW472.46 g/mol
LogP6.14
Rot. Bonds8

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

2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid (PubChem CID 11213607) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid
PubChem CID11213607
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[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(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C25H23F3N2O4/c1-3-22-20(29-23(34-22)16-4-6-18(7-5-16)25(26,27)28)11-13-33-19-8-9-21-17(14-19)10-12-30(21)15(2)24(31)32/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,31,32)
InChIKeyVZTCFGNEVJESPD-UHFFFAOYSA-N
XLogP6.14
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid (CID 11213607) is 2-[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 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[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(ccn2C(C)C(=O)O)c1.
What is the InChIKey of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
The InChIKey is VZTCFGNEVJESPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-3-22-20(29-23(34-22)16-4-6-18(7-5-16)25(26,27)28)11-13-33-19-8-9-21-17(14-19)10-12-30(21)15(2)24(31)32/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid?
2-[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 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11213607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).