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

C21H15F6N3O3 — CID 44547710

IUPAC3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C21H15F6N3O3/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-28-18(29-33-19)12-1-2-16-11(7-12)3-5-30(16)6-4-17(31)32/h1-2,7-10H,3-6H2,(H,31,32)
InChIKeyJCNALFMRXGQDGH-UHFFFAOYSA-N
MW471.36 g/mol
LogP5.28
Rot. Bonds5

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

3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid (PubChem CID 44547710) has the molecular formula C21H15F6N3O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid
PubChem CID44547710
Molecular FormulaC21H15F6N3O3
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Name3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C21H15F6N3O3/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-28-18(29-33-19)12-1-2-16-11(7-12)3-5-30(16)6-4-17(31)32/h1-2,7-10H,3-6H2,(H,31,32)
InChIKeyJCNALFMRXGQDGH-UHFFFAOYSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid (CID 44547710) is 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid is O=C(O)CCN1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid?
The InChIKey is JCNALFMRXGQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O3/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19-28-18(29-33-19)12-1-2-16-11(7-12)3-5-30(16)6-4-17(31)32/h1-2,7-10H,3-6H2,(H,31,32).
What are the key properties of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid?
3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid has a molecular weight of 471.36 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]propanoic acid is sourced from PubChem (CID 44547710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).