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

C22H16F3N3OS — CID 159941592

IUPAC3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane
SMILESC.FC(F)(F)c1sc(-c2nc(-c3ccc4[nH]ccc4c3)no2)cc1-c1ccccc1
InChIInChI=1S/C21H12F3N3OS.CH4/c22-21(23,24)18-15(12-4-2-1-3-5-12)11-17(29-18)20-26-19(27-28-20)14-6-7-16-13(10-14)8-9-25-16;/h1-11,25H;1H4
InChIKeyOAYJRZZRLXJGDK-UHFFFAOYSA-N
MW427.45 g/mol
LogP7.27
Rot. Bonds3

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

3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane (PubChem CID 159941592) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane
PubChem CID159941592
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane
SMILESC.FC(F)(F)c1sc(-c2nc(-c3ccc4[nH]ccc4c3)no2)cc1-c1ccccc1
InChIInChI=1S/C21H12F3N3OS.CH4/c22-21(23,24)18-15(12-4-2-1-3-5-12)11-17(29-18)20-26-19(27-28-20)14-6-7-16-13(10-14)8-9-25-16;/h1-11,25H;1H4
InChIKeyOAYJRZZRLXJGDK-UHFFFAOYSA-N
XLogP7.27
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane with MolForge

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Related Compounds

2-(5-(3-(4-(Methylsulfonylamino)benzyl)-1,2,4-oxadiazol-5-yl)-1H-indole-3-yl)ethylamine
CID 132059
5-[9-[3-(3,5-Difluorophenyl)sulfanylpropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-3-methyl-1,2,4-oxadiazole
CID 62705299
N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]acetamide
CID 9976750
4-[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
CID 10383965
4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide
CID 11742355
2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]ethanamine
CID 9927016
2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 9974915
N-[4-[[5-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
CID 9980618
2-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indol-3-yl]ethanamine
CID 9996008
N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]acetamide
CID 10068921
2-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]ethanamine
CID 10332637
2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]ethanamine
CID 10421850

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane?
The IUPAC name of 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane (CID 159941592) is 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane.
What is the SMILES notation for 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane?
The canonical SMILES for 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane is C.FC(F)(F)c1sc(-c2nc(-c3ccc4[nH]ccc4c3)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane?
The InChIKey is OAYJRZZRLXJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3OS.CH4/c22-21(23,24)18-15(12-4-2-1-3-5-12)11-17(29-18)20-26-19(27-28-20)14-6-7-16-13(10-14)8-9-25-16;/h1-11,25H;1H4.
What are the key properties of 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane?
3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane has a molecular weight of 427.45 g/mol, XLogP of 7.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;methane is sourced from PubChem (CID 159941592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).