[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone

C35H41F3N6O5S — CID 162258743

IUPAC[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(c2ccccc2)=C3)CC1
InChIInChI=1S/C20H23N3O.C15H18F3N3O4S/c1-22-9-11-23(12-10-22)20(24)19-14-17-13-16(7-8-18(17)21-19)15-5-3-2-4-6-15;1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h2-6,13-14,21H,7-12H2,1H3;8-9,19H,2-7H2,1H3
InChIKeyZYYFEKIFXLGRHO-UHFFFAOYSA-N
MW714.81 g/mol
LogP4.44
Rot. Bonds5

About [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone

[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone (PubChem CID 162258743) has the molecular formula C35H41F3N6O5S and a molecular weight of 714.81 g/mol. Its IUPAC name is [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone
PubChem CID162258743
Molecular FormulaC35H41F3N6O5S
Molecular Weight714.81 g/mol
Exact Mass714.28
IUPAC Name[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(c2ccccc2)=C3)CC1
InChIInChI=1S/C20H23N3O.C15H18F3N3O4S/c1-22-9-11-23(12-10-22)20(24)19-14-17-13-16(7-8-18(17)21-19)15-5-3-2-4-6-15;1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h2-6,13-14,21H,7-12H2,1H3;8-9,19H,2-7H2,1H3
InChIKeyZYYFEKIFXLGRHO-UHFFFAOYSA-N
XLogP4.44
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.81
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone?
The IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone (CID 162258743) is [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone?
The canonical SMILES for [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone is CN1CCN(C(=O)c2cc3c([nH]2)CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(c2ccccc2)=C3)CC1.
What is the InChIKey of [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone?
The InChIKey is ZYYFEKIFXLGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.C15H18F3N3O4S/c1-22-9-11-23(12-10-22)20(24)19-14-17-13-16(7-8-18(17)21-19)15-5-3-2-4-6-15;1-20-4-6-21(7-5-20)14(22)13-9-10-8-11(2-3-12(10)19-13)25-26(23,24)15(16,17)18/h2-6,13-14,21H,7-12H2,1H3;8-9,19H,2-7H2,1H3.
What are the key properties of [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone?
[2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone has a molecular weight of 714.81 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-5-yl] trifluoromethanesulfonate;(4-methylpiperazin-1-yl)-(5-phenyl-6,7-dihydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 162258743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).