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

C21H16F3N3O5 — CID 44547555

IUPAC4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C21H16F3N3O5/c22-21(23,24)31-15-4-1-12(2-5-15)20-25-19(26-32-20)14-3-6-16-13(11-14)9-10-27(16)17(28)7-8-18(29)30/h1-6,11H,7-10H2,(H,29,30)
InChIKeyBQGXQGIRXJYUNK-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.06
Rot. Bonds6

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

4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 44547555) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID44547555
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C21H16F3N3O5/c22-21(23,24)31-15-4-1-12(2-5-15)20-25-19(26-32-20)14-3-6-16-13(11-14)9-10-27(16)17(28)7-8-18(29)30/h1-6,11H,7-10H2,(H,29,30)
InChIKeyBQGXQGIRXJYUNK-UHFFFAOYSA-N
XLogP4.06
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.06
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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid (CID 44547555) is 4-oxo-4-[5-[5-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21.
What is the InChIKey of 4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is BQGXQGIRXJYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c22-21(23,24)31-15-4-1-12(2-5-15)20-25-19(26-32-20)14-3-6-16-13(11-14)9-10-27(16)17(28)7-8-18(29)30/h1-6,11H,7-10H2,(H,29,30).
What are the key properties of 4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid?
4-oxo-4-[5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 447.37 g/mol, XLogP of 4.06, 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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 44547555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).