sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide

C246H104BF3IN8NaO14 — CID 160836817

About sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide

sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide (PubChem CID 160836817) has the molecular formula C246H104BF3IN8NaO14 and a molecular weight of 3613.28 g/mol. Its IUPAC name is sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide.

Molecular Properties

• Compound Name: sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide
• PubChem CID: 160836817
• Molecular Formula: C246H104BF3IN8NaO14
• Molecular Weight: 3613.28 g/mol
• Exact Mass: 3610.67
• IUPAC Name: sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide
• SMILES: 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#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(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCCOC1)n3-c1ccc(F)cc1.CCOC(=O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.[Na+].[OH-]
• InChI: InChI=1S/C75H4.C74H2.C34H34FN3O4.C28H23FN2O3.C25H25FIN3O2.C9H11BO4.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-42-32(39)22-10-8-21(9-11-22)30-27-18-28-24(19-36-38(28)33(40)34(2,3)4)17-29(27)37(26-14-12-25(35)13-15-26)31(30)23-7-6-16-41-20-23;29-22-7-9-23(10-8-22)31-25-13-21-15-30-14-20(21)12-24(25)26(27(31)19-2-1-11-34-16-19)17-3-5-18(6-4-17)28(32)33;1-25(2,3)24(31)30-20-12-19-21(11-16(20)13-28-30)29(18-8-6-17(26)7-9-18)23(22(19)27)15-5-4-10-32-14-15;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;;;/h1H,2H3;1-2H;8-15,17-19,23H,5-7,16,20H2,1-4H3;3-10,12-13,15,19H,1-2,11,14,16H2,(H,32,33);6-9,11-13,15H,4-5,10,14H2,1-3H3;3-6,12-13H,2H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: SHNAHBUJRDDUBO-UHFFFAOYSA-M
• XLogP: 17.95
• TPSA: 284.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 274
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3613.28
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide?

The IUPAC name of sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide (CID 160836817) is sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide.

What is the SMILES notation for sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide?

The canonical SMILES for sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;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#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(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCCOC1)n3-c1ccc(F)cc1.CCOC(=O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.O=C(O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.[Na+].[OH-].

What is the InChIKey of sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide?

The InChIKey is SHNAHBUJRDDUBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C75H4.C74H2.C34H34FN3O4.C28H23FN2O3.C25H25FIN3O2.C9H11BO4.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-42-32(39)22-10-8-21(9-11-22)30-27-18-28-24(19-36-38(28)33(40)34(2,3)4)17-29(27)37(26-14-12-25(35)13-15-26)31(30)23-7-6-16-41-20-23;29-22-7-9-23(10-8-22)31-25-13-21-15-30-14-20(21)12-24(25)26(27(31)19-2-1-11-34-16-19)17-3-5-18(6-4-17)28(32)33;1-25(2,3)24(31)30-20-12-19-21(11-16(20)13-28-30)29(18-8-6-17(26)7-9-18)23(22(19)27)15-5-4-10-32-14-15;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;;;/h1H,2H3;1-2H;8-15,17-19,23H,5-7,16,20H2,1-4H3;3-10,12-13,15,19H,1-2,11,14,16H2,(H,32,33);6-9,11-13,15H,4-5,10,14H2,1-3H3;3-6,12-13H,2H2,1H3;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide?

sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide has a molecular weight of 3613.28 g/mol, XLogP of 17.95, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-3-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;4-[1-(4-fluorophenyl)-2-(oxan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;pentaheptaconta-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-heptatriacontayne;tetraheptaconta-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-heptatriacontayne;hydroxide is sourced from PubChem (CID 160836817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).