ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C16H17N3O3S — CID 859156

IUPACethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)o1
InChIInChI=1S/C16H17N3O3S/c1-4-21-14(20)8-23-16-19-18-15(22-16)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3
InChIKeyOJKIALOYOWLDIH-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 859156) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID859156
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)o1
InChIInChI=1S/C16H17N3O3S/c1-4-21-14(20)8-23-16-19-18-15(22-16)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3
InChIKeyOJKIALOYOWLDIH-UHFFFAOYSA-N
XLogP3.49
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

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
2-(2-bromoethylsulfanyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazole
CID 178179337
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
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
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
ethyl 2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1152578
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
ethyl 2-[[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 70677752
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 859156) is ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)o1.
What is the InChIKey of ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OJKIALOYOWLDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-21-14(20)8-23-16-19-18-15(22-16)11-5-6-13-12(7-11)9(2)10(3)17-13/h5-7,17H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 331.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 859156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).