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

C13H11N3O3S — CID 858961

IUPACmethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C13H11N3O3S/c1-18-11(17)7-20-13-16-15-12(19-13)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,7H2,1H3
InChIKeyHMCBPOKLTGQFSY-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.48
Rot. Bonds4

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

methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 858961) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID858961
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namemethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C13H11N3O3S/c1-18-11(17)7-20-13-16-15-12(19-13)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,7H2,1H3
InChIKeyHMCBPOKLTGQFSY-UHFFFAOYSA-N
XLogP2.48
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 858961) is methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HMCBPOKLTGQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-18-11(17)7-20-13-16-15-12(19-13)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,7H2,1H3.
What are the key properties of methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 289.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 858961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).