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

C15H18F3N3O4S — CID 88582116

IUPAC[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1
InChIInChI=1S/C15H18F3N3O4S/c1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h4,9,19H,2-3,5-8H2,1H3
InChIKeyRNSPLTAODSYTMC-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.56
Rot. Bonds3

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

[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate (PubChem CID 88582116) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
PubChem CID88582116
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1
InChIInChI=1S/C15H18F3N3O4S/c1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h4,9,19H,2-3,5-8H2,1H3
InChIKeyRNSPLTAODSYTMC-UHFFFAOYSA-N
XLogP1.56
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.56
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'}

Analyze [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate (CID 88582116) is [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate is CN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1.
What is the InChIKey of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate?
The InChIKey is RNSPLTAODSYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h4,9,19H,2-3,5-8H2,1H3.
What are the key properties of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate?
[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate has a molecular weight of 393.39 g/mol, XLogP of 1.56, 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-dihydro-1H-indol-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88582116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).