3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C23H20F3N3O4 — CID 24987454

IUPAC3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4/c1-13(2)32-19-7-6-14(12-17(19)23(24,25)26)22-27-21(28-33-22)16-4-3-5-18-15(16)8-10-29(18)11-9-20(30)31/h3-8,10,12-13H,9,11H2,1-2H3,(H,30,31)
InChIKeyGVFAFIKUOWUAIQ-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.64
Rot. Bonds7

About 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24987454) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24987454
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4/c1-13(2)32-19-7-6-14(12-17(19)23(24,25)26)22-27-21(28-33-22)16-4-3-5-18-15(16)8-10-29(18)11-9-20(30)31/h3-8,10,12-13H,9,11H2,1-2H3,(H,30,31)
InChIKeyGVFAFIKUOWUAIQ-UHFFFAOYSA-N
XLogP5.64
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24987454) is 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3ccn4CCC(=O)O)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is GVFAFIKUOWUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13(2)32-19-7-6-14(12-17(19)23(24,25)26)22-27-21(28-33-22)16-4-3-5-18-15(16)8-10-29(18)11-9-20(30)31/h3-8,10,12-13H,9,11H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 459.42 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24987454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).