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

C14H13N3O3S — CID 858960

IUPACethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C14H13N3O3S/c1-2-19-12(18)8-21-14-17-16-13(20-14)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3
InChIKeyFSCYEJFPESOKBU-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 858960) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID858960
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C14H13N3O3S/c1-2-19-12(18)8-21-14-17-16-13(20-14)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3
InChIKeyFSCYEJFPESOKBU-UHFFFAOYSA-N
XLogP2.87
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 858960) is ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FSCYEJFPESOKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-2-19-12(18)8-21-14-17-16-13(20-14)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3.
What are the key properties of ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 303.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 858960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).