3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

C21H12F3N3OS — CID 25110414

IUPAC3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H12F3N3OS/c22-21(23,24)18-15(12-5-2-1-3-6-12)11-17(29-18)20-26-19(27-28-20)14-7-4-8-16-13(14)9-10-25-16/h1-11,25H
InChIKeyQFSWXGPHYUWRPU-UHFFFAOYSA-N
MW411.41 g/mol
LogP6.63
Rot. Bonds3

About 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 25110414) has the molecular formula C21H12F3N3OS and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID25110414
Molecular FormulaC21H12F3N3OS
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Name3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H12F3N3OS/c22-21(23,24)18-15(12-5-2-1-3-6-12)11-17(29-18)20-26-19(27-28-20)14-7-4-8-16-13(14)9-10-25-16/h1-11,25H
InChIKeyQFSWXGPHYUWRPU-UHFFFAOYSA-N
XLogP6.63
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 25110414) is 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is FC(F)(F)c1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is QFSWXGPHYUWRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3OS/c22-21(23,24)18-15(12-5-2-1-3-6-12)11-17(29-18)20-26-19(27-28-20)14-7-4-8-16-13(14)9-10-25-16/h1-11,25H.
What are the key properties of 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 411.41 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).