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

C25H23F3N2O3S — CID 11431778

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

2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid (PubChem CID 11431778) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid
• PubChem CID: 11431778
• Molecular Formula: C25H23F3N2O3S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.14
• IUPAC Name: 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid
• SMILES: CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2C(C)C(=O)O)c1
• InChI: InChI=1S/C25H23F3N2O3S/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)
• InChIKey: DVKLEHBPMWSAOZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid?

The IUPAC name of 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid (CID 11431778) is 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-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-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid?

The canonical SMILES for 2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid is CCc1sc(-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-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid?

The InChIKey is DVKLEHBPMWSAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/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-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid?

2-[5-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid has a molecular weight of 488.53 g/mol, XLogP of 6.61, 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-thiazol-4-yl]ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11431778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).