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

C25H26F3N3OS — CID 143910231

IUPAC3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane
SMILESCC.CC.FC(F)(F)c1sc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc1-c1ccccc1
InChIInChI=1S/C21H14F3N3OS.2C2H6/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;2*1-2/h1-7,10-11,25H,8-9H2;2*1-2H3
InChIKeyNQDCIVMQCQDXGE-UHFFFAOYSA-N
MW473.56 g/mol
LogP8.17
Rot. Bonds3

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

3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane (PubChem CID 143910231) has the molecular formula C25H26F3N3OS and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane
PubChem CID143910231
Molecular FormulaC25H26F3N3OS
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane
SMILESCC.CC.FC(F)(F)c1sc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc1-c1ccccc1
InChIInChI=1S/C21H14F3N3OS.2C2H6/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;2*1-2/h1-7,10-11,25H,8-9H2;2*1-2H3
InChIKeyNQDCIVMQCQDXGE-UHFFFAOYSA-N
XLogP8.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane?
The IUPAC name of 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane (CID 143910231) is 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane is CC.CC.FC(F)(F)c1sc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane?
The InChIKey is NQDCIVMQCQDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3OS.2C2H6/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;2*1-2/h1-7,10-11,25H,8-9H2;2*1-2H3.
What are the key properties of 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane?
3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane has a molecular weight of 473.56 g/mol, XLogP of 8.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole;ethane is sourced from PubChem (CID 143910231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).