ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate

C102H145F3N16O12S — CID 159781782

IUPACethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate
SMILESC.C.C.C.C1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn12)N1CCCCC1.CCOC(=O)c1cc2cc(-c3nccn3C)cn2c(C(C)=O)c1C.CS(=O)(=O)OCC(F)(F)F.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1
InChIInChI=1S/2C24H32N4O2.C24H30N4O2.C18H19N3O3.C5H11N.C3H5F3O3S.4CH4/c3*1-16(2)30-24(29)21-14-20-13-19(23-25-9-12-26(23)5)15-28(20)22(17(21)3)18(4)27-10-7-6-8-11-27;1-5-24-18(23)15-9-14-8-13(17-19-6-7-20(17)4)10-21(14)16(11(15)2)12(3)22;1-2-4-6-5-3-1;1-10(7,8)9-2-3(4,5)6;;;;/h2*9,12-16,18H,6-8,10-11H2,1-5H3;9,12-16H,4,6-8,10-11H2,1-3,5H3;6-10H,5H2,1-4H3;6H,1-5H2;2H2,1H3;4*1H4
InChIKeyNHLJPAUYTXMSJZ-UHFFFAOYSA-N
MW1876.44 g/mol
LogP21.05
Rot. Bonds21

About ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate

ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate (PubChem CID 159781782) has the molecular formula C102H145F3N16O12S and a molecular weight of 1876.44 g/mol. Its IUPAC name is ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate.

Molecular Properties

Compound Nameethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate
PubChem CID159781782
Molecular FormulaC102H145F3N16O12S
Molecular Weight1876.44 g/mol
Exact Mass1875.09
IUPAC Nameethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate
SMILESC.C.C.C.C1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn12)N1CCCCC1.CCOC(=O)c1cc2cc(-c3nccn3C)cn2c(C(C)=O)c1C.CS(=O)(=O)OCC(F)(F)F.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1
InChIInChI=1S/2C24H32N4O2.C24H30N4O2.C18H19N3O3.C5H11N.C3H5F3O3S.4CH4/c3*1-16(2)30-24(29)21-14-20-13-19(23-25-9-12-26(23)5)15-28(20)22(17(21)3)18(4)27-10-7-6-8-11-27;1-5-24-18(23)15-9-14-8-13(17-19-6-7-20(17)4)10-21(14)16(11(15)2)12(3)22;1-2-4-6-5-3-1;1-10(7,8)9-2-3(4,5)6;;;;/h2*9,12-16,18H,6-8,10-11H2,1-5H3;9,12-16H,4,6-8,10-11H2,1-3,5H3;6-10H,5H2,1-4H3;6H,1-5H2;2H2,1H3;4*1H4
InChIKeyNHLJPAUYTXMSJZ-UHFFFAOYSA-N
XLogP21.05
TPSA276.31 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.44
LogP ≤ 521.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate?
The IUPAC name of ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate (CID 159781782) is ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate.
What is the SMILES notation for ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate?
The canonical SMILES for ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate is C.C.C.C.C1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn12)N1CCCCC1.CCOC(=O)c1cc2cc(-c3nccn3C)cn2c(C(C)=O)c1C.CS(=O)(=O)OCC(F)(F)F.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCCCC1.
What is the InChIKey of ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate?
The InChIKey is NHLJPAUYTXMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32N4O2.C24H30N4O2.C18H19N3O3.C5H11N.C3H5F3O3S.4CH4/c3*1-16(2)30-24(29)21-14-20-13-19(23-25-9-12-26(23)5)15-28(20)22(17(21)3)18(4)27-10-7-6-8-11-27;1-5-24-18(23)15-9-14-8-13(17-19-6-7-20(17)4)10-21(14)16(11(15)2)12(3)22;1-2-4-6-5-3-1;1-10(7,8)9-2-3(4,5)6;;;;/h2*9,12-16,18H,6-8,10-11H2,1-5H3;9,12-16H,4,6-8,10-11H2,1-3,5H3;6-10H,5H2,1-4H3;6H,1-5H2;2H2,1H3;4*1H4.
What are the key properties of ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate?
ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate has a molecular weight of 1876.44 g/mol, XLogP of 21.05, 21 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-6-methyl-2-(1-methylimidazol-2-yl)indolizine-7-carboxylate;methane;piperidine;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethenyl)indolizine-7-carboxylate;bis(propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-(1-piperidin-1-ylethyl)indolizine-7-carboxylate);2,2,2-trifluoroethyl methanesulfonate is sourced from PubChem (CID 159781782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).