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

C26H39ClN4O — CID 161411022

IUPAC3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3)n2)c2ccccc21.Cl
InChIInChI=1S/C26H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-13-19-30-20-22(21-15-11-12-17-24(21)30)25-28-26(31-29-25)23-16-14-18-27-23;/h11-12,15,17,20,23,27H,2-10,13-14,16,18-19H2,1H3;1H/t23-;/m0./s1
InChIKeyDADGOSSMBUAWSI-BQAIUKQQSA-N
MW459.08 g/mol
LogP7.46
Rot. Bonds13

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

3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 161411022) has the molecular formula C26H39ClN4O and a molecular weight of 459.08 g/mol. Its IUPAC name is 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID161411022
Molecular FormulaC26H39ClN4O
Molecular Weight459.08 g/mol
Exact Mass458.28
IUPAC Name3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3)n2)c2ccccc21.Cl
InChIInChI=1S/C26H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-13-19-30-20-22(21-15-11-12-17-24(21)30)25-28-26(31-29-25)23-16-14-18-27-23;/h11-12,15,17,20,23,27H,2-10,13-14,16,18-19H2,1H3;1H/t23-;/m0./s1
InChIKeyDADGOSSMBUAWSI-BQAIUKQQSA-N
XLogP7.46
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.08
LogP ≤ 57.46
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

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)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 23648240
(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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indol-3-yl]ethanamine
CID 10107953
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (CID 161411022) is 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is CCCCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3)n2)c2ccccc21.Cl.
What is the InChIKey of 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is DADGOSSMBUAWSI-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-13-19-30-20-22(21-15-11-12-17-24(21)30)25-28-26(31-29-25)23-16-14-18-27-23;/h11-12,15,17,20,23,27H,2-10,13-14,16,18-19H2,1H3;1H/t23-;/m0./s1.
What are the key properties of 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 459.08 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-dodecylindol-3-yl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 161411022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).