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

C29H37F3N6O6S — CID 158749075

IUPAC[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1
InChIInChI=1S/C15H18F3N3O4S.C14H19N3O2/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;1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11/h4,9,19H,2-3,5-8H2,1H3;9,15H,2-8H2,1H3
InChIKeyINFYUVJOMMOEEE-UHFFFAOYSA-N
MW654.71 g/mol
LogP2.48
Rot. Bonds4

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

[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one (PubChem CID 158749075) has the molecular formula C29H37F3N6O6S and a molecular weight of 654.71 g/mol. Its IUPAC name is [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one.

Molecular Properties

Compound Name[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
PubChem CID158749075
Molecular FormulaC29H37F3N6O6S
Molecular Weight654.71 g/mol
Exact Mass654.24
IUPAC Name[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1
InChIInChI=1S/C15H18F3N3O4S.C14H19N3O2/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;1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11/h4,9,19H,2-3,5-8H2,1H3;9,15H,2-8H2,1H3
InChIKeyINFYUVJOMMOEEE-UHFFFAOYSA-N
XLogP2.48
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.71
LogP ≤ 52.48
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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Related Compounds

[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
CID 88582116
1-(5,5-Difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 158256021
methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
CID 158435951
5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one;5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylic acid;1-methylpiperazine
CID 158574633
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
[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
(7-Hydroxy-7-methyl-1,4,5,6-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
CID 157777260
Methane;1-methylpiperazine;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
CID 157854481
5-Fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine
CID 159287282
2-(4-Methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one;7-oxo-1,4,5,6-tetrahydroindole-2-carboxylic acid
CID 162102777

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one?
The IUPAC name of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one (CID 158749075) is [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one.
What is the SMILES notation for [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one?
The canonical SMILES for [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one is CN1CCN(C(=O)c2cc3c([nH]2)C(=O)CCC3)CC1.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;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one?
The InChIKey is INFYUVJOMMOEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S.C14H19N3O2/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;1-16-5-7-17(8-6-16)14(19)11-9-10-3-2-4-12(18)13(10)15-11/h4,9,19H,2-3,5-8H2,1H3;9,15H,2-8H2,1H3.
What are the key properties of [2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one?
[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one has a molecular weight of 654.71 g/mol, XLogP of 2.48, 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)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one is sourced from PubChem (CID 158749075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).