sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide

C350H161F8N12NaO16 — CID 161250953

IUPACsodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3c(C)c12.COC(=O)CC(C)OC.COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(c(C)c12)CN=C3.Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F.O=C(O)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C71H4.C70H2.C69H4.C32H30FN3O4.C28H26FN3O2.C25H27FN2O2.C24H25FN2O2.C21H21FN2.C6H12O3.C2HF3O2.2CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)30-25(12-14-28(37)39-5)29-21(4)31-23(16-27(29)35(30)24-11-13-26(33)20(3)15-24)17-34-36(31)32(38)40-18-22-9-7-6-8-10-22;1-17(2)25-14-23-19(4)27-21(13-26(23)31(25)22-10-11-24(29)18(3)12-22)15-30-32(27)28(33)34-16-20-8-6-5-7-9-20;1-14(2)25-19(7-9-23(29)30-5)24-16(4)20-13-27-12-17(20)11-22(24)28(25)18-6-8-21(26)15(3)10-18;1-13(2)24-18(6-8-22(28)29)23-15(4)19-12-26-11-16(19)10-21(23)27(24)17-5-7-20(25)14(3)9-17;1-12(2)20-9-17-14(4)18-11-23-10-15(18)8-21(17)24(20)16-5-6-19(22)13(3)7-16;1-5(8-2)4-6(7)9-3;3-2(4,5)1(6)7;;;;/h1H,2H3;1-2H;1H,2H3;6-17,19H,18H2,1-5H3;5-15,17H,16H2,1-4H3;6,8,10-12,14H,7,9,13H2,1-5H3;5,7,9-11,13H,6,8,12H2,1-4H3,(H,28,29);5-10,12H,11H2,1-4H3;5H,4H2,1-3H3;(H,6,7);2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/b;;;14-12+;;;;;;;;;;
InChIKeyCNEIUBMCPPIQCD-WJDZZRHWSA-M
MW4965.18 g/mol
LogP31.91
Rot. Bonds25

About sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide

sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide (PubChem CID 161250953) has the molecular formula C350H161F8N12NaO16 and a molecular weight of 4965.18 g/mol. Its IUPAC name is sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide.

Molecular Properties

Compound Namesodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide
PubChem CID161250953
Molecular FormulaC350H161F8N12NaO16
Molecular Weight4965.18 g/mol
Exact Mass4961.19
IUPAC Namesodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3c(C)c12.COC(=O)CC(C)OC.COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(c(C)c12)CN=C3.Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F.O=C(O)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C71H4.C70H2.C69H4.C32H30FN3O4.C28H26FN3O2.C25H27FN2O2.C24H25FN2O2.C21H21FN2.C6H12O3.C2HF3O2.2CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)30-25(12-14-28(37)39-5)29-21(4)31-23(16-27(29)35(30)24-11-13-26(33)20(3)15-24)17-34-36(31)32(38)40-18-22-9-7-6-8-10-22;1-17(2)25-14-23-19(4)27-21(13-26(23)31(25)22-10-11-24(29)18(3)12-22)15-30-32(27)28(33)34-16-20-8-6-5-7-9-20;1-14(2)25-19(7-9-23(29)30-5)24-16(4)20-13-27-12-17(20)11-22(24)28(25)18-6-8-21(26)15(3)10-18;1-13(2)24-18(6-8-22(28)29)23-15(4)19-12-26-11-16(19)10-21(23)27(24)17-5-7-20(25)14(3)9-17;1-12(2)20-9-17-14(4)18-11-23-10-15(18)8-21(17)24(20)16-5-6-19(22)13(3)7-16;1-5(8-2)4-6(7)9-3;3-2(4,5)1(6)7;;;;/h1H,2H3;1-2H;1H,2H3;6-17,19H,18H2,1-5H3;5-15,17H,16H2,1-4H3;6,8,10-12,14H,7,9,13H2,1-5H3;5,7,9-11,13H,6,8,12H2,1-4H3,(H,28,29);5-10,12H,11H2,1-4H3;5H,4H2,1-3H3;(H,6,7);2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/b;;;14-12+;;;;;;;;;;
InChIKeyCNEIUBMCPPIQCD-WJDZZRHWSA-M
XLogP31.91
TPSA342.70 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms387
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004965.18
LogP ≤ 531.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide with MolForge

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What is the IUPAC name of sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide?
The IUPAC name of sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide (CID 161250953) is sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide.
What is the SMILES notation for sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide?
The canonical SMILES for sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3c(C)c12.COC(=O)CC(C)OC.COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(c(C)c12)CN=C3.Cc1cc(-n2c(C(C)C)c(CCC(=O)O)c3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cc32)C=NC4)ccc1F.Cc1cc(-n2c(C(C)C)cc3c(C)c4c(cnn4C(=O)OCc4ccccc4)cc32)ccc1F.O=C(O)C(F)(F)F.[Na+].[OH-].
What is the InChIKey of sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide?
The InChIKey is CNEIUBMCPPIQCD-WJDZZRHWSA-M. The full InChI is InChI=1S/C71H4.C70H2.C69H4.C32H30FN3O4.C28H26FN3O2.C25H27FN2O2.C24H25FN2O2.C21H21FN2.C6H12O3.C2HF3O2.2CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)30-25(12-14-28(37)39-5)29-21(4)31-23(16-27(29)35(30)24-11-13-26(33)20(3)15-24)17-34-36(31)32(38)40-18-22-9-7-6-8-10-22;1-17(2)25-14-23-19(4)27-21(13-26(23)31(25)22-10-11-24(29)18(3)12-22)15-30-32(27)28(33)34-16-20-8-6-5-7-9-20;1-14(2)25-19(7-9-23(29)30-5)24-16(4)20-13-27-12-17(20)11-22(24)28(25)18-6-8-21(26)15(3)10-18;1-13(2)24-18(6-8-22(28)29)23-15(4)19-12-26-11-16(19)10-21(23)27(24)17-5-7-20(25)14(3)9-17;1-12(2)20-9-17-14(4)18-11-23-10-15(18)8-21(17)24(20)16-5-6-19(22)13(3)7-16;1-5(8-2)4-6(7)9-3;3-2(4,5)1(6)7;;;;/h1H,2H3;1-2H;1H,2H3;6-17,19H,18H2,1-5H3;5-15,17H,16H2,1-4H3;6,8,10-12,14H,7,9,13H2,1-5H3;5,7,9-11,13H,6,8,12H2,1-4H3,(H,28,29);5-10,12H,11H2,1-4H3;5H,4H2,1-3H3;(H,6,7);2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/b;;;14-12+;;;;;;;;;;.
What are the key properties of sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide?
sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide has a molecular weight of 4965.18 g/mol, XLogP of 31.91, 25 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 5-(4-fluoro-3-methylphenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluoro-3-methylphenyl)-8-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne;methane;methyl 3-[1-(4-fluoro-3-methylphenyl)-4-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate;methyl 3-methoxybutanoate;nonahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-tetratriacontayne;2,2,2-trifluoroacetic acid;hydroxide is sourced from PubChem (CID 161250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).