sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide

C279H117F12N10NaO14 — CID 159164386

IUPACsodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide
SMILESC.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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(/C=C/C(=O)O)c2cc3c(cc2n1-c1cccc(C(F)(F)F)c1)C=NC3.CC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1cccc(C(F)(F)F)c1.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3c(cc12)CN=C3.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12.COC(=O)CC(C)OC.[Na+].[OH-]
InChIInChI=1S/C57H4.C56H6.C54H2.C31H26F3N3O4.C27H22F3N3O2.C24H21F3N2O2.C23H19F3N2O2.C6H12O3.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34;1-17(2)23-11-19-12-25-20(15-31-33(25)26(34)35-16-18-7-4-3-5-8-18)13-24(19)32(23)22-10-6-9-21(14-22)27(28,29)30;1-14(2)23-19(7-8-22(30)31-3)20-9-15-12-28-13-16(15)10-21(20)29(23)18-6-4-5-17(11-18)24(25,26)27;1-13(2)22-18(6-7-21(29)30)19-8-14-11-27-12-15(14)9-20(19)28(22)17-5-3-4-16(10-17)23(24,25)26;1-5(8-2)4-6(7)9-3;;;/h1H,2H3;1-2H3;1-2H;4-17,19H,18H2,1-3H3;3-15,17H,16H2,1-2H3;4-11,13-14H,12H2,1-3H3;3-10,12-13H,11H2,1-2H3,(H,29,30);5H,4H2,1-3H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;13-12+;;8-7+;7-6+;;;;
InChIKeyKKWSIRVQLMTBPO-PXBHIHOYSA-M
MW4084.03 g/mol
LogP26.73
Rot. Bonds21

About sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide

sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide (PubChem CID 159164386) has the molecular formula C279H117F12N10NaO14 and a molecular weight of 4084.03 g/mol. Its IUPAC name is sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide.

Molecular Properties

Compound Namesodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide
PubChem CID159164386
Molecular FormulaC279H117F12N10NaO14
Molecular Weight4084.03 g/mol
Exact Mass4080.85
IUPAC Namesodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide
SMILESC.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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(/C=C/C(=O)O)c2cc3c(cc2n1-c1cccc(C(F)(F)F)c1)C=NC3.CC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1cccc(C(F)(F)F)c1.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3c(cc12)CN=C3.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12.COC(=O)CC(C)OC.[Na+].[OH-]
InChIInChI=1S/C57H4.C56H6.C54H2.C31H26F3N3O4.C27H22F3N3O2.C24H21F3N2O2.C23H19F3N2O2.C6H12O3.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34;1-17(2)23-11-19-12-25-20(15-31-33(25)26(34)35-16-18-7-4-3-5-8-18)13-24(19)32(23)22-10-6-9-21(14-22)27(28,29)30;1-14(2)23-19(7-8-22(30)31-3)20-9-15-12-28-13-16(15)10-21(20)29(23)18-6-4-5-17(11-18)24(25,26)27;1-13(2)22-18(6-7-21(29)30)19-8-14-11-27-12-15(14)9-20(19)28(22)17-5-3-4-16(10-17)23(24,25)26;1-5(8-2)4-6(7)9-3;;;/h1H,2H3;1-2H3;1-2H;4-17,19H,18H2,1-3H3;3-15,17H,16H2,1-2H3;4-11,13-14H,12H2,1-3H3;3-10,12-13H,11H2,1-2H3,(H,29,30);5H,4H2,1-3H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;13-12+;;8-7+;7-6+;;;;
InChIKeyKKWSIRVQLMTBPO-PXBHIHOYSA-M
XLogP26.73
TPSA288.11 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004084.03
LogP ≤ 526.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide?
The IUPAC name of sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide (CID 159164386) is sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide.
What is the SMILES notation for sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide?
The canonical SMILES for sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide is 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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(/C=C/C(=O)O)c2cc3c(cc2n1-c1cccc(C(F)(F)F)c1)C=NC3.CC(C)c1cc2cc3c(cnn3C(=O)OCc3ccccc3)cc2n1-c1cccc(C(F)(F)F)c1.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3c(cc12)CN=C3.COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12.COC(=O)CC(C)OC.[Na+].[OH-].
What is the InChIKey of sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide?
The InChIKey is KKWSIRVQLMTBPO-PXBHIHOYSA-M. The full InChI is InChI=1S/C57H4.C56H6.C54H2.C31H26F3N3O4.C27H22F3N3O2.C24H21F3N2O2.C23H19F3N2O2.C6H12O3.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34;1-17(2)23-11-19-12-25-20(15-31-33(25)26(34)35-16-18-7-4-3-5-8-18)13-24(19)32(23)22-10-6-9-21(14-22)27(28,29)30;1-14(2)23-19(7-8-22(30)31-3)20-9-15-12-28-13-16(15)10-21(20)29(23)18-6-4-5-17(11-18)24(25,26)27;1-13(2)22-18(6-7-21(29)30)19-8-14-11-27-12-15(14)9-20(19)28(22)17-5-3-4-16(10-17)23(24,25)26;1-5(8-2)4-6(7)9-3;;;/h1H,2H3;1-2H3;1-2H;4-17,19H,18H2,1-3H3;3-15,17H,16H2,1-2H3;4-11,13-14H,12H2,1-3H3;3-10,12-13H,11H2,1-2H3,(H,29,30);5H,4H2,1-3H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/b;;;13-12+;;8-7+;7-6+;;;;.
What are the key properties of sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide?
sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide has a molecular weight of 4084.03 g/mol, XLogP of 26.73, 21 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;benzyl 6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate;heptapentaconta-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-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;methane;methyl 3-methoxybutanoate;methyl (E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoate;(E)-3-[2-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,4-f]indol-3-yl]prop-2-enoic acid;tetrapentaconta-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-heptacosayne;hydroxide is sourced from PubChem (CID 159164386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).