[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate

C15H15F3N2O3S — CID 73351903

IUPAC[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIInChI=1S/C15H15F3N2O3S/c1-9-14(10-4-6-19-7-5-10)12-8-11(2-3-13(12)20-9)23-24(21,22)15(16,17)18/h2-4,8,19-20H,5-7H2,1H3
InChIKeyTVGSRQITRNMKJJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.08
Rot. Bonds3

About [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate

[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 73351903) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID73351903
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIInChI=1S/C15H15F3N2O3S/c1-9-14(10-4-6-19-7-5-10)12-8-11(2-3-13(12)20-9)23-24(21,22)15(16,17)18/h2-4,8,19-20H,5-7H2,1H3
InChIKeyTVGSRQITRNMKJJ-UHFFFAOYSA-N
XLogP3.08
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate (CID 73351903) is [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate is Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1.
What is the InChIKey of [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is TVGSRQITRNMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-9-14(10-4-6-19-7-5-10)12-8-11(2-3-13(12)20-9)23-24(21,22)15(16,17)18/h2-4,8,19-20H,5-7H2,1H3.
What are the key properties of [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate?
[2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 360.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 73351903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).