[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate

C15H20F3N3O4S — CID 89117422

IUPAC[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)C3)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h9,11,19H,2-8H2,1H3
InChIKeyFFAOOUPRQNFVGC-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.13
Rot. Bonds3

About [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate

[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 89117422) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID89117422
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)C3)CC1
InChIInChI=1S/C15H20F3N3O4S/c1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h9,11,19H,2-8H2,1H3
InChIKeyFFAOOUPRQNFVGC-UHFFFAOYSA-N
XLogP1.13
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate (CID 89117422) is [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate is CN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)C3)CC1.
What is the InChIKey of [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is FFAOOUPRQNFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h9,11,19H,2-8H2,1H3.
What are the key properties of [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 395.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).