3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride

C22H31ClN4O — CID 159128828

IUPAC3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCCN4)n3)cc21.Cl
InChIInChI=1S/C22H30N4O.ClH/c1-2-3-4-5-6-7-14-26-15-12-17-10-11-18(16-20(17)26)21-24-22(27-25-21)19-9-8-13-23-19;/h10-12,15-16,19,23H,2-9,13-14H2,1H3;1H/t19-;/m0./s1
InChIKeyNNJHONYOSQJIMK-FYZYNONXSA-N
MW402.97 g/mol
LogP5.90
Rot. Bonds9

About 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride

3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 159128828) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID159128828
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCCN4)n3)cc21.Cl
InChIInChI=1S/C22H30N4O.ClH/c1-2-3-4-5-6-7-14-26-15-12-17-10-11-18(16-20(17)26)21-24-22(27-25-21)19-9-8-13-23-19;/h10-12,15-16,19,23H,2-9,13-14H2,1H3;1H/t19-;/m0./s1
InChIKeyNNJHONYOSQJIMK-FYZYNONXSA-N
XLogP5.90
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-decylindol-4-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 121256577
3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride
CID 131965082
3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 161411022
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119999990
3-naphthalen-2-yl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900526
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 43627431
6-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]naphthalen-2-ol
CID 137054165
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(4-ethylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43627432
2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136746254
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332

Frequently Asked Questions

What is the IUPAC name of 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (CID 159128828) is 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is CCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCCN4)n3)cc21.Cl.
What is the InChIKey of 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NNJHONYOSQJIMK-FYZYNONXSA-N. The full InChI is InChI=1S/C22H30N4O.ClH/c1-2-3-4-5-6-7-14-26-15-12-17-10-11-18(16-20(17)26)21-24-22(27-25-21)19-9-8-13-23-19;/h10-12,15-16,19,23H,2-9,13-14H2,1H3;1H/t19-;/m0./s1.
What are the key properties of 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-octylindol-6-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 159128828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).