[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate

C21H22F2N2O3S — CID 6918827

IUPAC[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate
SMILESCN1CCC(c2cn(C)c3ccc(OS(=O)(=O)c4c(F)cccc4F)cc23)CC1
InChIInChI=1S/C21H22F2N2O3S/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23/h3-7,12-14H,8-11H2,1-2H3
InChIKeyLYHNZWIPSZUYDT-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.03
Rot. Bonds4

About [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate

[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate (PubChem CID 6918827) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate
PubChem CID6918827
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate
SMILESCN1CCC(c2cn(C)c3ccc(OS(=O)(=O)c4c(F)cccc4F)cc23)CC1
InChIInChI=1S/C21H22F2N2O3S/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23/h3-7,12-14H,8-11H2,1-2H3
InChIKeyLYHNZWIPSZUYDT-UHFFFAOYSA-N
XLogP4.03
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate (CID 6918827) is [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate is CN1CCC(c2cn(C)c3ccc(OS(=O)(=O)c4c(F)cccc4F)cc23)CC1.
What is the InChIKey of [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate?
The InChIKey is LYHNZWIPSZUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate?
[1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate has a molecular weight of 420.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 6918827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).