4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid

C25H18F3N3O4S — CID 44548170

IUPAC4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(-c5cccs5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H18F3N3O4S/c26-25(27,28)18-13-16(3-5-17(18)20-2-1-11-36-20)24-29-23(30-35-24)15-4-6-19-14(12-15)9-10-31(19)21(32)7-8-22(33)34/h1-6,11-13H,7-10H2,(H,33,34)
InChIKeyZYUGGXWRMOUNLQ-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.90
Rot. Bonds6

About 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid

4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 44548170) has the molecular formula C25H18F3N3O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID44548170
Molecular FormulaC25H18F3N3O4S
Molecular Weight513.50 g/mol
Exact Mass513.10
IUPAC Name4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(-c5cccs5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H18F3N3O4S/c26-25(27,28)18-13-16(3-5-17(18)20-2-1-11-36-20)24-29-23(30-35-24)15-4-6-19-14(12-15)9-10-31(19)21(32)7-8-22(33)34/h1-6,11-13H,7-10H2,(H,33,34)
InChIKeyZYUGGXWRMOUNLQ-UHFFFAOYSA-N
XLogP5.90
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid (CID 44548170) is 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(-c5cccs5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is ZYUGGXWRMOUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S/c26-25(27,28)18-13-16(3-5-17(18)20-2-1-11-36-20)24-29-23(30-35-24)15-4-6-19-14(12-15)9-10-31(19)21(32)7-8-22(33)34/h1-6,11-13H,7-10H2,(H,33,34).
What are the key properties of 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 513.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-[5-[4-thiophen-2-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 44548170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).