2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide

C18H28N3O2S+ — CID 85260849

IUPAC2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[N+](C)(C)CC3)c2c1
InChIInChI=1S/C18H28N3O2S/c1-19-24(22,23)11-8-14-4-5-18-16(12-14)17(13-20-18)15-6-9-21(2,3)10-7-15/h4-5,12-13,15,19-20H,6-11H2,1-3H3/q+1
InChIKeyFWLLFQPKDOKBTN-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide

2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide (PubChem CID 85260849) has the molecular formula C18H28N3O2S+ and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide
PubChem CID85260849
Molecular FormulaC18H28N3O2S+
Molecular Weight350.51 g/mol
Exact Mass350.19
IUPAC Name2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[N+](C)(C)CC3)c2c1
InChIInChI=1S/C18H28N3O2S/c1-19-24(22,23)11-8-14-4-5-18-16(12-14)17(13-20-18)15-6-9-21(2,3)10-7-15/h4-5,12-13,15,19-20H,6-11H2,1-3H3/q+1
InChIKeyFWLLFQPKDOKBTN-UHFFFAOYSA-N
XLogP2.21
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide (CID 85260849) is 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[N+](C)(C)CC3)c2c1.
What is the InChIKey of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide?
The InChIKey is FWLLFQPKDOKBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O2S/c1-19-24(22,23)11-8-14-4-5-18-16(12-14)17(13-20-18)15-6-9-21(2,3)10-7-15/h4-5,12-13,15,19-20H,6-11H2,1-3H3/q+1.
What are the key properties of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide?
2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide has a molecular weight of 350.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1H-indol-5-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 85260849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).