2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

C21H19N3O4S — CID 4800558

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-12-19(14-6-4-5-7-15(14)22-12)16(25)11-29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-10,22H,11H2,1-3H3
InChIKeyYNJRGCATXSOZET-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.52
Rot. Bonds7

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 4800558) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID4800558
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-12-19(14-6-4-5-7-15(14)22-12)16(25)11-29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-10,22H,11H2,1-3H3
InChIKeyYNJRGCATXSOZET-UHFFFAOYSA-N
XLogP4.52
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
N,N-diethyl-3-[5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2689754
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 9362151
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 9362147
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 7632972
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4015383
6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4040991
ethyl 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859156
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (CID 4800558) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is COc1ccc(-c2nnc(SCC(=O)c3c(C)[nH]c4ccccc34)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is YNJRGCATXSOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-19(14-6-4-5-7-15(14)22-12)16(25)11-29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-10,22H,11H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 409.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 4800558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).