5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide

C18H23IN4O — CID 14810818

IUPAC5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide
SMILESCn1cc(-c2noc(C3CCC[N+](C)(C)C3)n2)c2ccccc21.[I-]
InChIInChI=1S/C18H23N4O.HI/c1-21-11-15(14-8-4-5-9-16(14)21)17-19-18(23-20-17)13-7-6-10-22(2,3)12-13;/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3;1H/q+1;/p-1
InChIKeyARPRUQRKMHNELU-UHFFFAOYSA-M
MW438.31 g/mol
LogP0.19
Rot. Bonds2

About 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide

5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide (PubChem CID 14810818) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide.

Molecular Properties

Compound Name5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide
PubChem CID14810818
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC Name5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide
SMILESCn1cc(-c2noc(C3CCC[N+](C)(C)C3)n2)c2ccccc21.[I-]
InChIInChI=1S/C18H23N4O.HI/c1-21-11-15(14-8-4-5-9-16(14)21)17-19-18(23-20-17)13-7-6-10-22(2,3)12-13;/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3;1H/q+1;/p-1
InChIKeyARPRUQRKMHNELU-UHFFFAOYSA-M
XLogP0.19
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Trimethyl-[[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]azanium iodide
CID 9978162
(2S)-2-[3-(1-dodecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161707308
(2S)-2-[3-(1-decylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161868734
(2S)-2-[3-(1-nonylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162651780
(2S)-2-[3-(1-decylindol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162664253
3-(1-Methylindol-3-yl)-5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole
CID 9818162
N,N-dimethyl-1-[3-(1-methyl-3-indolyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 9921349
2-[5-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 10452058
3-(1-Methylindol-3-yl)-5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 14810796
3-(1-Methylindol-3-yl)-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 14810798
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 14810800
3-[3-(1-Methyl-1H-indol-3-yl)-[1,2,4]oxadiazol-5-yl]-1-aza-bicyclo[2.2.2]octane
CID 14810802

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide?
The IUPAC name of 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide (CID 14810818) is 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide.
What is the SMILES notation for 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide?
The canonical SMILES for 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide is Cn1cc(-c2noc(C3CCC[N+](C)(C)C3)n2)c2ccccc21.[I-].
What is the InChIKey of 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide?
The InChIKey is ARPRUQRKMHNELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N4O.HI/c1-21-11-15(14-8-4-5-9-16(14)21)17-19-18(23-20-17)13-7-6-10-22(2,3)12-13;/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide?
5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide has a molecular weight of 438.31 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dimethylpiperidin-1-ium-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole iodide is sourced from PubChem (CID 14810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).