2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane

C41H45Cl2F5N6O3SSn — CID 158913265

IUPAC2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane
SMILESC=C[Sn](CCCC)(CCCC)CCCC.C=Cc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1.O=S(=O)(Oc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1)C(F)(F)F
InChIInChI=1S/C14H9ClFN3.C13H6ClF4N3O3S.3C4H9.C2H3.Sn/c1-2-8-7-17-14(15)19-13(8)12-6-9-10(16)4-3-5-11(9)18-12;14-12-19-5-10(24-25(22,23)13(16,17)18)11(21-12)9-4-6-7(15)2-1-3-8(6)20-9;3*1-3-4-2;1-2;/h2-7,18H,1H2;1-5,20H;3*1,3-4H2,2H3;1H,2H2;
InChIKeyJGXLQWAZQMUXNC-UHFFFAOYSA-N
MW986.52 g/mol
LogP13.27
Rot. Bonds15

About 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane

2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane (PubChem CID 158913265) has the molecular formula C41H45Cl2F5N6O3SSn and a molecular weight of 986.52 g/mol. Its IUPAC name is 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane.

Molecular Properties

Compound Name2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane
PubChem CID158913265
Molecular FormulaC41H45Cl2F5N6O3SSn
Molecular Weight986.52 g/mol
Exact Mass986.16
IUPAC Name2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane
SMILESC=C[Sn](CCCC)(CCCC)CCCC.C=Cc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1.O=S(=O)(Oc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1)C(F)(F)F
InChIInChI=1S/C14H9ClFN3.C13H6ClF4N3O3S.3C4H9.C2H3.Sn/c1-2-8-7-17-14(15)19-13(8)12-6-9-10(16)4-3-5-11(9)18-12;14-12-19-5-10(24-25(22,23)13(16,17)18)11(21-12)9-4-6-7(15)2-1-3-8(6)20-9;3*1-3-4-2;1-2;/h2-7,18H,1H2;1-5,20H;3*1,3-4H2,2H3;1H,2H2;
InChIKeyJGXLQWAZQMUXNC-UHFFFAOYSA-N
XLogP13.27
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.52
LogP ≤ 513.27
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-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane?
The IUPAC name of 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane (CID 158913265) is 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane.
What is the SMILES notation for 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane?
The canonical SMILES for 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane is C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1.O=S(=O)(Oc1cnc(Cl)nc1-c1cc2c(F)cccc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane?
The InChIKey is JGXLQWAZQMUXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3.C13H6ClF4N3O3S.3C4H9.C2H3.Sn/c1-2-8-7-17-14(15)19-13(8)12-6-9-10(16)4-3-5-11(9)18-12;14-12-19-5-10(24-25(22,23)13(16,17)18)11(21-12)9-4-6-7(15)2-1-3-8(6)20-9;3*1-3-4-2;1-2;/h2-7,18H,1H2;1-5,20H;3*1,3-4H2,2H3;1H,2H2;.
What are the key properties of 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane?
2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane has a molecular weight of 986.52 g/mol, XLogP of 13.27, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-ethenylpyrimidin-4-yl)-4-fluoro-1H-indole;[2-chloro-4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-yl] trifluoromethanesulfonate;tributyl(ethenyl)stannane is sourced from PubChem (CID 158913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).