2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole

C14H14BrN3OS — CID 178179337

IUPAC2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccc(-c3nnc(SCCBr)o3)cc2c1C
InChIInChI=1S/C14H14BrN3OS/c1-8-9(2)16-12-4-3-10(7-11(8)12)13-17-18-14(19-13)20-6-5-15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyWIBMAINFJXJHKY-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.32
Rot. Bonds4

About 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole

2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole (PubChem CID 178179337) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
PubChem CID178179337
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
SMILESCc1[nH]c2ccc(-c3nnc(SCCBr)o3)cc2c1C
InChIInChI=1S/C14H14BrN3OS/c1-8-9(2)16-12-4-3-10(7-11(8)12)13-17-18-14(19-13)20-6-5-15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyWIBMAINFJXJHKY-UHFFFAOYSA-N
XLogP4.32
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859156
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide
CID 1374137
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 20895025
N-(3-acetylphenyl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20895048
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20895044
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20895020
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4800558
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
5-(2,3-dimethyl-1H-indol-5-yl)-N-(4-piperidin-1-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 42609848
5-(2,3-dimethyl-1H-indol-5-yl)-N-(4-morpholin-4-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 42634157
2-(2,3-dimethyl-1H-indol-5-yl)-5-fluoro-[1,3]oxazolo[5,4-b]pyridine
CID 58220164
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole (CID 178179337) is 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole is Cc1[nH]c2ccc(-c3nnc(SCCBr)o3)cc2c1C.
What is the InChIKey of 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole?
The InChIKey is WIBMAINFJXJHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-8-9(2)16-12-4-3-10(7-11(8)12)13-17-18-14(19-13)20-6-5-15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole?
2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole has a molecular weight of 352.26 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 178179337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).