1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H20FN3O3S — CID 41169121

About 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41169121) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 41169121
• Molecular Formula: C22H20FN3O3S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.12
• IUPAC Name: 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)c[nH]c12
• InChI: InChI=1S/C22H20FN3O3S/c1-3-14-5-4-6-17-18(11-24-20(14)17)19(27)12-30-22-26-25-21(29-22)13(2)28-16-9-7-15(23)8-10-16/h4-11,13,24H,3,12H2,1-2H3/t13-/m1/s1
• InChIKey: IBUDFGOCJKWSGX-CYBMUJFWSA-N
• XLogP: 5.37
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 41169121) is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)Oc4ccc(F)cc4)o3)c[nH]c12.

What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is IBUDFGOCJKWSGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-3-14-5-4-6-17-18(11-24-20(14)17)19(27)12-30-22-26-25-21(29-22)13(2)28-16-9-7-15(23)8-10-16/h4-11,13,24H,3,12H2,1-2H3/t13-/m1/s1.

What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 425.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).