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

C31H39F3N6O7S — CID 158435951

IUPACmethyl 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
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1.COC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21
InChIInChI=1S/C16H21N3O3.C15H18F3N3O4S/c1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2;1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h5,10,17H,3-4,6-9H2,1-2H3;4,9,19H,2-3,5-8H2,1H3
InChIKeyHCFLAKUSUUCUDQ-UHFFFAOYSA-N
MW696.75 g/mol
LogP2.46
Rot. Bonds5

About 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

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 (PubChem CID 158435951) has the molecular formula C31H39F3N6O7S and a molecular weight of 696.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158435951
Molecular FormulaC31H39F3N6O7S
Molecular Weight696.75 g/mol
Exact Mass696.26
IUPAC Namemethyl 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
SMILESCN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1.COC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21
InChIInChI=1S/C16H21N3O3.C15H18F3N3O4S/c1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2;1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h5,10,17H,3-4,6-9H2,1-2H3;4,9,19H,2-3,5-8H2,1H3
InChIKeyHCFLAKUSUUCUDQ-UHFFFAOYSA-N
XLogP2.46
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.75
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate
CID 88582116
[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
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
methyl 2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indole-7-carboxylate;methyl 2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indole-7-carboxylate
CID 159305964
1-Methylpiperazine;(4-methylpiperazin-1-yl)-(1,4,6,7-tetrahydropyrano[4,3-b]pyrrol-2-yl)methanone;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylic acid
CID 159625952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)c2cc3c([nH]2)C(OS(=O)(=O)C(F)(F)F)=CCC3)CC1.COC(=O)C1=CCCc2cc(C(=O)N3CCN(C)CC3)[nH]c21.
What is the InChIKey of 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?
The InChIKey is HCFLAKUSUUCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.C15H18F3N3O4S/c1-18-6-8-19(9-7-18)15(20)13-10-11-4-3-5-12(14(11)17-13)16(21)22-2;1-20-5-7-21(8-6-20)14(22)11-9-10-3-2-4-12(13(10)19-11)25-26(23,24)15(16,17)18/h5,10,17H,3-4,6-9H2,1-2H3;4,9,19H,2-3,5-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 696.75 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158435951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).