lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide

C285H115F6LiN8O12 — CID 159149085

IUPAClithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;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#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.CC1=NCc2c1cc1c(c2F)c(C2CC3(CC(C(=O)O)C3)C2)c(C(C)C)n1-c1ccc(F)c(C)c1.COC(=O)C1CC2(C1)CC(c1c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4c(F)c13)C2.COC(=O)C1CC2(CC(=O)C2)C1.Cc1cc(-n2c(C(C)C)cc3c(F)c4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F.[Li+].[OH-]
InChIInChI=1S/C91H4.C90H2.C37H37F2N3O4.C29H30F2N2O2.C28H25F2N3O2.C9H12O3.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2)33-30(24-15-37(16-24)17-25(18-37)35(43)45-5)31-29(41(33)26-11-12-28(38)21(3)13-26)14-27-22(4)40-42(34(27)32(31)39)36(44)46-19-23-9-7-6-8-10-23;1-14(2)27-24(17-9-29(10-17)11-18(12-29)28(34)35)25-23(8-20-16(4)32-13-21(20)26(25)31)33(27)19-5-6-22(30)15(3)7-19;1-16(2)24-14-22-25(32(24)20-10-11-23(29)17(3)12-20)13-21-18(4)31-33(27(21)26(22)30)28(34)35-15-19-8-6-5-7-9-19;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;/h1H,2H3;1-2H;6-14,20,24-25H,15-19H2,1-5H3;5-8,14,17-18H,9-13H2,1-4H3,(H,34,35);5-14,16H,15H2,1-4H3;6H,2-5H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyKJAZVPLHKIKNAI-UHFFFAOYSA-M
MW3964.03 g/mol
LogP22.41
Rot. Bonds15

About lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide

lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide (PubChem CID 159149085) has the molecular formula C285H115F6LiN8O12 and a molecular weight of 3964.03 g/mol. Its IUPAC name is lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide.

Molecular Properties

Compound Namelithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide
PubChem CID159149085
Molecular FormulaC285H115F6LiN8O12
Molecular Weight3964.03 g/mol
Exact Mass3960.87
IUPAC Namelithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;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#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.CC1=NCc2c1cc1c(c2F)c(C2CC3(CC(C(=O)O)C3)C2)c(C(C)C)n1-c1ccc(F)c(C)c1.COC(=O)C1CC2(C1)CC(c1c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4c(F)c13)C2.COC(=O)C1CC2(CC(=O)C2)C1.Cc1cc(-n2c(C(C)C)cc3c(F)c4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F.[Li+].[OH-]
InChIInChI=1S/C91H4.C90H2.C37H37F2N3O4.C29H30F2N2O2.C28H25F2N3O2.C9H12O3.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2)33-30(24-15-37(16-24)17-25(18-37)35(43)45-5)31-29(41(33)26-11-12-28(38)21(3)13-26)14-27-22(4)40-42(34(27)32(31)39)36(44)46-19-23-9-7-6-8-10-23;1-14(2)27-24(17-9-29(10-17)11-18(12-29)28(34)35)25-23(8-20-16(4)32-13-21(20)26(25)31)33(27)19-5-6-22(30)15(3)7-19;1-16(2)24-14-22-25(32(24)20-10-11-23(29)17(3)12-20)13-21-18(4)31-33(27(21)26(22)30)28(34)35-15-19-8-6-5-7-9-19;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;/h1H,2H3;1-2H;6-14,20,24-25H,15-19H2,1-5H3;5-8,14,17-18H,9-13H2,1-4H3,(H,34,35);5-14,16H,15H2,1-4H3;6H,2-5H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyKJAZVPLHKIKNAI-UHFFFAOYSA-M
XLogP22.41
TPSA252.36 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003964.03
LogP ≤ 522.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide with MolForge

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Related Compounds

potassium;benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate;dotetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141-henheptacontayne;6-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hentetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139-heptacontayne;methane;methyl 6-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylate;hydroxide
CID 158219783
benzyl 5-(4-fluorophenyl)-7-(1-phenylmethoxycarbonylazetidin-3-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 3-oxoazetidine-1-carboxylate;3-cyclobutyl-1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;methane;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 157467526
1-(4-fluoro-3-methylphenyl)-3-(6-methylspiro[3.3]heptan-2-yl)-2-propan-2-ylindol-5-ol
CID 170338633
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
CID 156877126
4-fluoro-1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindole
CID 156877587
ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate
CID 161261662
benzyl 2-oxospiro[3.4]octane-7-carboxylate
CID 178071153
methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
CID 156877550
3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 157496698
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922

Frequently Asked Questions

What is the IUPAC name of lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide?
The IUPAC name of lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide (CID 159149085) is lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide.
What is the SMILES notation for lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide?
The canonical SMILES for lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;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#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.CC1=NCc2c1cc1c(c2F)c(C2CC3(CC(C(=O)O)C3)C2)c(C(C)C)n1-c1ccc(F)c(C)c1.COC(=O)C1CC2(C1)CC(c1c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4c(F)c13)C2.COC(=O)C1CC2(CC(=O)C2)C1.Cc1cc(-n2c(C(C)C)cc3c(F)c4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F.[Li+].[OH-].
What is the InChIKey of lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide?
The InChIKey is KJAZVPLHKIKNAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C91H4.C90H2.C37H37F2N3O4.C29H30F2N2O2.C28H25F2N3O2.C9H12O3.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2)33-30(24-15-37(16-24)17-25(18-37)35(43)45-5)31-29(41(33)26-11-12-28(38)21(3)13-26)14-27-22(4)40-42(34(27)32(31)39)36(44)46-19-23-9-7-6-8-10-23;1-14(2)27-24(17-9-29(10-17)11-18(12-29)28(34)35)25-23(8-20-16(4)32-13-21(20)26(25)31)33(27)19-5-6-22(30)15(3)7-19;1-16(2)24-14-22-25(32(24)20-10-11-23(29)17(3)12-20)13-21-18(4)31-33(27(21)26(22)30)28(34)35-15-19-8-6-5-7-9-19;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;/h1H,2H3;1-2H;6-14,20,24-25H,15-19H2,1-5H3;5-8,14,17-18H,9-13H2,1-4H3,(H,34,35);5-14,16H,15H2,1-4H3;6H,2-5H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide?
lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide has a molecular weight of 3964.03 g/mol, XLogP of 22.41, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 8-fluoro-5-(4-fluoro-3-methylphenyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;6-[4-fluoro-1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hennonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;methane;methyl 2-oxospiro[3.3]heptane-6-carboxylate;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne;hydroxide is sourced from PubChem (CID 159149085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).