5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole

C20H22N4O — CID 14810865

IUPAC5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole
SMILESC=CCn1cc(-c2noc(C3CN4CCC3CC4)n2)c2ccccc21
InChIInChI=1S/C20H22N4O/c1-2-9-24-13-17(15-5-3-4-6-18(15)24)19-21-20(25-22-19)16-12-23-10-7-14(16)8-11-23/h2-6,13-14,16H,1,7-12H2
InChIKeyAGSHFOGKBZLSDY-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.69
Rot. Bonds4

About 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole

5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole (PubChem CID 14810865) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole
PubChem CID14810865
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole
SMILESC=CCn1cc(-c2noc(C3CN4CCC3CC4)n2)c2ccccc21
InChIInChI=1S/C20H22N4O/c1-2-9-24-13-17(15-5-3-4-6-18(15)24)19-21-20(25-22-19)16-12-23-10-7-14(16)8-11-23/h2-6,13-14,16H,1,7-12H2
InChIKeyAGSHFOGKBZLSDY-UHFFFAOYSA-N
XLogP3.69
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole (CID 14810865) is 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole is C=CCn1cc(-c2noc(C3CN4CCC3CC4)n2)c2ccccc21.
What is the InChIKey of 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole?
The InChIKey is AGSHFOGKBZLSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-9-24-13-17(15-5-3-4-6-18(15)24)19-21-20(25-22-19)16-12-23-10-7-14(16)8-11-23/h2-6,13-14,16H,1,7-12H2.
What are the key properties of 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole?
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole has a molecular weight of 334.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1-prop-2-enylindol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 14810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).