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

C11H11F3N2O3S — CID 10518850

IUPAC[3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate
SMILESNCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)20(17,18)19-8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3-4,15H2
InChIKeyGUJBOPKUKWHUKV-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.90
Rot. Bonds4

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

[3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 10518850) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID10518850
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name[3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate
SMILESNCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)20(17,18)19-8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3-4,15H2
InChIKeyGUJBOPKUKWHUKV-UHFFFAOYSA-N
XLogP1.90
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.90
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 [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate (CID 10518850) is [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate is NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is GUJBOPKUKWHUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)20(17,18)19-8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3-4,15H2.
What are the key properties of [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate?
[3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10518850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).