5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione

C12H10BrN3OS — CID 146443765

IUPAC5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1c(-c2n[nH]c(=S)o2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H10BrN3OS/c1-2-7-8-5-6(13)3-4-9(8)14-10(7)11-15-16-12(18)17-11/h3-5,14H,2H2,1H3,(H,16,18)
InChIKeyOXDWFVPMFDGITO-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.21
Rot. Bonds2

About 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 146443765) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID146443765
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1c(-c2n[nH]c(=S)o2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H10BrN3OS/c1-2-7-8-5-6(13)3-4-9(8)14-10(7)11-15-16-12(18)17-11/h3-5,14H,2H2,1H3,(H,16,18)
InChIKeyOXDWFVPMFDGITO-UHFFFAOYSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-(5-bromo-3-methyl-1H-indol-2-yl)-2-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one
CID 135624447
5-(1h-Indol-2-yl)-1,3,4-oxadiazole-2-thiol
CID 136235561
2-(5-bromo-1H-indol-2-yl)propan-2-ol
CID 82381693
5-(5-fluoro-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220758
5-(6-fluoro-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220759
5-(4-fluoro-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220760
5-(7-fluoro-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220761
5-(6-fluoro-3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220762
(5-bromo-3-methyl-1H-indol-2-yl)methanol
CID 22025386
(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 134959800
5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220747
5-(3-phenyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 139220748

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 146443765) is 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is CCc1c(-c2n[nH]c(=S)o2)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OXDWFVPMFDGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-2-7-8-5-6(13)3-4-9(8)14-10(7)11-15-16-12(18)17-11/h3-5,14H,2H2,1H3,(H,16,18).
What are the key properties of 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 324.20 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-ethyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 146443765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).