3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride

C24H35ClN4O — CID 131965082

IUPAC3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride
SMILESCCCCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCC[NH2+]4)n3)cc21.[Cl-]
InChIInChI=1S/C24H34N4O.ClH/c1-2-3-4-5-6-7-8-9-16-28-17-14-19-12-13-20(18-22(19)28)23-26-24(29-27-23)21-11-10-15-25-21;/h12-14,17-18,21,25H,2-11,15-16H2,1H3;1H/t21-;/m0./s1
InChIKeyHBEOQBUBBWKNNI-BOXHHOBZSA-N
MW431.02 g/mol
LogP2.23
Rot. Bonds11

About 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride

3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride (PubChem CID 131965082) has the molecular formula C24H35ClN4O and a molecular weight of 431.02 g/mol. Its IUPAC name is 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride.

Molecular Properties

Compound Name3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride
PubChem CID131965082
Molecular FormulaC24H35ClN4O
Molecular Weight431.02 g/mol
Exact Mass430.25
IUPAC Name3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride
SMILESCCCCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCC[NH2+]4)n3)cc21.[Cl-]
InChIInChI=1S/C24H34N4O.ClH/c1-2-3-4-5-6-7-8-9-16-28-17-14-19-12-13-20(18-22(19)28)23-26-24(29-27-23)21-11-10-15-25-21;/h12-14,17-18,21,25H,2-11,15-16H2,1H3;1H/t21-;/m0./s1
InChIKeyHBEOQBUBBWKNNI-BOXHHOBZSA-N
XLogP2.23
TPSA60.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride?
The IUPAC name of 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride (CID 131965082) is 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride.
What is the SMILES notation for 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride?
The canonical SMILES for 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride is CCCCCCCCCCn1ccc2ccc(-c3noc([C@@H]4CCC[NH2+]4)n3)cc21.[Cl-].
What is the InChIKey of 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride?
The InChIKey is HBEOQBUBBWKNNI-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H34N4O.ClH/c1-2-3-4-5-6-7-8-9-16-28-17-14-19-12-13-20(18-22(19)28)23-26-24(29-27-23)21-11-10-15-25-21;/h12-14,17-18,21,25H,2-11,15-16H2,1H3;1H/t21-;/m0./s1.
What are the key properties of 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride?
3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride has a molecular weight of 431.02 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-decylindol-6-yl)-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazole chloride is sourced from PubChem (CID 131965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).