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

C24H15ClF3N3O3S — CID 24988566

IUPAC3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C24H15ClF3N3O3S/c25-16-12-31(10-9-19(32)33)17-8-4-7-14(20(16)17)22-29-23(34-30-22)18-11-15(13-5-2-1-3-6-13)21(35-18)24(26,27)28/h1-8,11-12H,9-10H2,(H,32,33)
InChIKeyIHFJSTWVWRLHRP-UHFFFAOYSA-N
MW517.92 g/mol
LogP7.23
Rot. Bonds6

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

3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24988566) has the molecular formula C24H15ClF3N3O3S and a molecular weight of 517.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24988566
Molecular FormulaC24H15ClF3N3O3S
Molecular Weight517.92 g/mol
Exact Mass517.05
IUPAC Name3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C24H15ClF3N3O3S/c25-16-12-31(10-9-19(32)33)17-8-4-7-14(20(16)17)22-29-23(34-30-22)18-11-15(13-5-2-1-3-6-13)21(35-18)24(26,27)28/h1-8,11-12H,9-10H2,(H,32,33)
InChIKeyIHFJSTWVWRLHRP-UHFFFAOYSA-N
XLogP7.23
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.92
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24988566) is 3-[3-chloro-4-[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-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cl)c2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21.
What is the InChIKey of 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is IHFJSTWVWRLHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O3S/c25-16-12-31(10-9-19(32)33)17-8-4-7-14(20(16)17)22-29-23(34-30-22)18-11-15(13-5-2-1-3-6-13)21(35-18)24(26,27)28/h1-8,11-12H,9-10H2,(H,32,33).
What are the key properties of 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 517.92 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24988566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).