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

C21H11ClF3N3OS — CID 59318370

IUPAC3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cc(Cl)c34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H11ClF3N3OS/c22-14-10-26-15-8-4-7-12(17(14)15)19-27-20(29-28-19)16-9-13(11-5-2-1-3-6-11)18(30-16)21(23,24)25/h1-10,26H
InChIKeyKKXCZECAMJDFGO-UHFFFAOYSA-N
MW445.85 g/mol
LogP7.29
Rot. Bonds3

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

3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 59318370) has the molecular formula C21H11ClF3N3OS and a molecular weight of 445.85 g/mol. Its IUPAC name is 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID59318370
Molecular FormulaC21H11ClF3N3OS
Molecular Weight445.85 g/mol
Exact Mass445.03
IUPAC Name3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cc(Cl)c34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H11ClF3N3OS/c22-14-10-26-15-8-4-7-12(17(14)15)19-27-20(29-28-19)16-9-13(11-5-2-1-3-6-11)18(30-16)21(23,24)25/h1-10,26H
InChIKeyKKXCZECAMJDFGO-UHFFFAOYSA-N
XLogP7.29
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 59318370) is 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is FC(F)(F)c1sc(-c2nc(-c3cccc4[nH]cc(Cl)c34)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is KKXCZECAMJDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3OS/c22-14-10-26-15-8-4-7-12(17(14)15)19-27-20(29-28-19)16-9-13(11-5-2-1-3-6-11)18(30-16)21(23,24)25/h1-10,26H.
What are the key properties of 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 445.85 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-indol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59318370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).