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

C29H39F3N6O6S — CID 162062757

IUPAC2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)C3)CC1
InChIInChI=1S/C15H20F3N3O4S.C14H19N3O2/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;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h9,11,19H,2-8H2,1H3;9,15H,2-8H2,1H3
InChIKeyZABFKUQEKZMYDT-UHFFFAOYSA-N
MW656.73 g/mol
LogP1.59
Rot. Bonds4

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

2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 162062757) has the molecular formula C29H39F3N6O6S and a molecular weight of 656.73 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID162062757
Molecular FormulaC29H39F3N6O6S
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)C3)CC1
InChIInChI=1S/C15H20F3N3O4S.C14H19N3O2/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;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h9,11,19H,2-8H2,1H3;9,15H,2-8H2,1H3
InChIKeyZABFKUQEKZMYDT-UHFFFAOYSA-N
XLogP1.59
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate (CID 162062757) is 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[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)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate is CN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.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)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is ZABFKUQEKZMYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S.C14H19N3O2/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;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h9,11,19H,2-8H2,1H3;9,15H,2-8H2,1H3.
What are the key properties of 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate?
2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 656.73 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162062757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).