5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride

C17H20ClN5O2 — CID 19882447

IUPAC5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride
SMILESCc1nccn1CCc1nc(-c2cn(C)c3ccccc23)no1.Cl.O
InChIInChI=1S/C17H17N5O.ClH.H2O/c1-12-18-8-10-22(12)9-7-16-19-17(20-23-16)14-11-21(2)15-6-4-3-5-13(14)15;;/h3-6,8,10-11H,7,9H2,1-2H3;1H;1H2
InChIKeyTXSKPTPACHRGIB-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.57
Rot. Bonds4

About 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride

5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride (PubChem CID 19882447) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride.

Molecular Properties

Compound Name5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride
PubChem CID19882447
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride
SMILESCc1nccn1CCc1nc(-c2cn(C)c3ccccc23)no1.Cl.O
InChIInChI=1S/C17H17N5O.ClH.H2O/c1-12-18-8-10-22(12)9-7-16-19-17(20-23-16)14-11-21(2)15-6-4-3-5-13(14)15;;/h3-6,8,10-11H,7,9H2,1-2H3;1H;1H2
InChIKeyTXSKPTPACHRGIB-UHFFFAOYSA-N
XLogP2.57
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-imidazol-1-ylethyl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 19882437
5-[2-(5-methyl-1H-imidazol-4-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 19882445
3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 18987424
(1R)-1-cyclohexyl-N-[2-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]ethanamine
CID 22858930
(1-methylindol-3-yl)-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 155806220
1-methyl-3-(4-methylpyrimidin-2-yl)indole
CID 134862486
[1-[2-(2-methylimidazol-1-yl)ethyl]indol-3-yl]methanol
CID 66398666
[3-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117390951
[1-[2-(2-methylimidazol-1-yl)ethyl]indol-3-yl]methanamine
CID 66409027
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-2-ylmethyl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 70131273
5-(2-indol-1-ylethyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 71859081
5-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 155816565

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride?
The IUPAC name of 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride (CID 19882447) is 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride.
What is the SMILES notation for 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride?
The canonical SMILES for 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride is Cc1nccn1CCc1nc(-c2cn(C)c3ccccc23)no1.Cl.O.
What is the InChIKey of 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride?
The InChIKey is TXSKPTPACHRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.ClH.H2O/c1-12-18-8-10-22(12)9-7-16-19-17(20-23-16)14-11-21(2)15-6-4-3-5-13(14)15;;/h3-6,8,10-11H,7,9H2,1-2H3;1H;1H2.
What are the key properties of 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride?
5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole;hydrate;hydrochloride is sourced from PubChem (CID 19882447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).