5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole

C18H20N4O — CID 57069743

IUPAC5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
SMILESCn1cc(-c2noc([C@H]3CC4CC[C@H]3NC4)n2)c2ccccc21
InChIInChI=1S/C18H20N4O/c1-22-10-14(12-4-2-3-5-16(12)22)17-20-18(23-21-17)13-8-11-6-7-15(13)19-9-11/h2-5,10-11,13,15,19H,6-9H2,1H3/t11?,13-,15+/m0/s1
InChIKeyQWYYZNOMGVTEDF-RDNFXGMISA-N
MW308.38 g/mol
LogP3.08
Rot. Bonds2

About 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole

5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole (PubChem CID 57069743) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
PubChem CID57069743
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
SMILESCn1cc(-c2noc([C@H]3CC4CC[C@H]3NC4)n2)c2ccccc21
InChIInChI=1S/C18H20N4O/c1-22-10-14(12-4-2-3-5-16(12)22)17-20-18(23-21-17)13-8-11-6-7-15(13)19-9-11/h2-5,10-11,13,15,19H,6-9H2,1H3/t11?,13-,15+/m0/s1
InChIKeyQWYYZNOMGVTEDF-RDNFXGMISA-N
XLogP3.08
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylindol-3-yl)-5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 14810796
5-[(1S,4R,6R)-2-azabicyclo[2.2.2]octan-6-yl]-3-methyl-1,2,4-oxadiazole
CID 14742580
5-(1-butylpiperidin-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 18987407
1-[(3R)-4-methyl-3-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-3-(2-phenylcyclopropyl)urea
CID 70802372
3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 18987424
(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen
CID 157466254
3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 161411022
5-(2-azabicyclo[2.2.2]octan-6-yl)-3-(cyclopropylmethyl)-1,2,4-oxadiazole
CID 128744637
(1-methylindol-3-yl)-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 155806220
3-(1-methylindol-3-yl)-1,2-oxazole
CID 12938679
3-(1-methylindol-3-yl)-5-(1-propan-2-yl-2,3-dihydrobenzotriazol-5-yl)-1,2,4-oxadiazole
CID 156522235
5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride
CID 19882447

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole (CID 57069743) is 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole is Cn1cc(-c2noc([C@H]3CC4CC[C@H]3NC4)n2)c2ccccc21.
What is the InChIKey of 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole?
The InChIKey is QWYYZNOMGVTEDF-RDNFXGMISA-N. The full InChI is InChI=1S/C18H20N4O/c1-22-10-14(12-4-2-3-5-16(12)22)17-20-18(23-21-17)13-8-11-6-7-15(13)19-9-11/h2-5,10-11,13,15,19H,6-9H2,1H3/t11?,13-,15+/m0/s1.
What are the key properties of 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole?
5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole has a molecular weight of 308.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 57069743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).