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

C20H16FN3O2S — CID 652957

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C
InChIInChI=1S/C20H16FN3O2S/c1-11-12(2)22-17-8-7-13(9-15(11)17)19-23-24-20(26-19)27-10-18(25)14-5-3-4-6-16(14)21/h3-9,22H,10H2,1-2H3
InChIKeyGIWNUPQCWAXXQL-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.95
Rot. Bonds5

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

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 652957) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID652957
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C
InChIInChI=1S/C20H16FN3O2S/c1-11-12(2)22-17-8-7-13(9-15(11)17)19-23-24-20(26-19)27-10-18(25)14-5-3-4-6-16(14)21/h3-9,22H,10H2,1-2H3
InChIKeyGIWNUPQCWAXXQL-UHFFFAOYSA-N
XLogP4.95
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (CID 652957) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone is Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The InChIKey is GIWNUPQCWAXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-11-12(2)22-17-8-7-13(9-15(11)17)19-23-24-20(26-19)27-10-18(25)14-5-3-4-6-16(14)21/h3-9,22H,10H2,1-2H3.
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 381.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).