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

C24H16F3N3O3S — CID 24824724

IUPAC3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H16F3N3O3S/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32/h1-8,10,12-13H,9,11H2,(H,31,32)
InChIKeyCYJOQZWKLYLDNB-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.58
Rot. Bonds6

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

3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24824724) has the molecular formula C24H16F3N3O3S and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24824724
Molecular FormulaC24H16F3N3O3S
Molecular Weight483.47 g/mol
Exact Mass483.09
IUPAC Name3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H16F3N3O3S/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32/h1-8,10,12-13H,9,11H2,(H,31,32)
InChIKeyCYJOQZWKLYLDNB-UHFFFAOYSA-N
XLogP6.58
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24824724) is 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is CYJOQZWKLYLDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3S/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32/h1-8,10,12-13H,9,11H2,(H,31,32).
What are the key properties of 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 483.47 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24824724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).