[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate

C15H19F3N2O3S — CID 10618751

IUPAC[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H19F3N2O3S/c1-3-20(4-2)8-7-11-10-19-14-6-5-12(9-13(11)14)23-24(21,22)15(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyRIQXJVJIJZOICG-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.28
Rot. Bonds7

About [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate

[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 10618751) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID10618751
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Name[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C15H19F3N2O3S/c1-3-20(4-2)8-7-11-10-19-14-6-5-12(9-13(11)14)23-24(21,22)15(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyRIQXJVJIJZOICG-UHFFFAOYSA-N
XLogP3.28
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate (CID 10618751) is [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate is CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is RIQXJVJIJZOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-3-20(4-2)8-7-11-10-19-14-6-5-12(9-13(11)14)23-24(21,22)15(16,17)18/h5-6,9-10,19H,3-4,7-8H2,1-2H3.
What are the key properties of [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
[3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 364.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(diethylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10618751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).