3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole

C21H15N3OS — CID 71141892

IUPAC3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole
SMILESCc1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H15N3OS/c1-13-17(14-6-3-2-4-7-14)12-19(26-13)21-23-20(24-25-21)16-8-5-9-18-15(16)10-11-22-18/h2-12,22H,1H3
InChIKeyOAQLZWSEFLWWJW-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.92
Rot. Bonds3

About 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole

3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 71141892) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole
PubChem CID71141892
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole
SMILESCc1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1
InChIInChI=1S/C21H15N3OS/c1-13-17(14-6-3-2-4-7-14)12-19(26-13)21-23-20(24-25-21)16-8-5-9-18-15(16)10-11-22-18/h2-12,22H,1H3
InChIKeyOAQLZWSEFLWWJW-UHFFFAOYSA-N
XLogP5.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.92
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-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole (CID 71141892) is 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole is Cc1sc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1-c1ccccc1.
What is the InChIKey of 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is OAQLZWSEFLWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-13-17(14-6-3-2-4-7-14)12-19(26-13)21-23-20(24-25-21)16-8-5-9-18-15(16)10-11-22-18/h2-12,22H,1H3.
What are the key properties of 3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?
3-(1H-indol-4-yl)-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 357.44 g/mol, XLogP of 5.92, 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-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 71141892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).