sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide

C165H64F2N5NaO8 — CID 158954503

About sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide

sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide (PubChem CID 158954503) has the molecular formula C165H64F2N5NaO8 and a molecular weight of 2305.34 g/mol. Its IUPAC name is sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide
• PubChem CID: 158954503
• Molecular Formula: C165H64F2N5NaO8
• Molecular Weight: 2305.34 g/mol
• Exact Mass: 2303.46
• IUPAC Name: sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide
• SMILES: 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.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.CCOC(=O)c1ccc(-c2c(C3(C)COC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.[Na+].[OH-]
• InChI: InChI=1S/C104H6.C33H32FN3O4.C27H21FN2O3.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-41-30(38)21-9-7-20(8-10-21)28-25-16-26-22(17-35-37(26)31(39)32(2,3)4)15-27(25)36(24-13-11-23(34)12-14-24)29(28)33(5)18-40-19-33;1-27(14-33-15-27)25-24(16-2-4-17(5-3-16)26(31)32)22-10-18-12-29-13-19(18)11-23(22)30(25)21-8-6-20(28)7-9-21;;;/h1-2H3;7-17H,6,18-19H2,1-5H3;2-11,13H,12,14-15H2,1H3,(H,31,32);1H4;;1H2/q;;;;+1;/p-1
• InChIKey: JLVJZPCVABNCAA-UHFFFAOYSA-M
• XLogP: 10.96
• TPSA: 169.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.34
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide?

The IUPAC name of sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide (CID 158954503) is sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide.

What is the SMILES notation for sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide?

The canonical SMILES for sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide is 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.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2-c2ccc(F)cc2)C=NC4)COC1.CCOC(=O)c1ccc(-c2c(C3(C)COC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide?

The InChIKey is JLVJZPCVABNCAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C104H6.C33H32FN3O4.C27H21FN2O3.CH4.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-41-30(38)21-9-7-20(8-10-21)28-25-16-26-22(17-35-37(26)31(39)32(2,3)4)15-27(25)36(24-13-11-23(34)12-14-24)29(28)33(5)18-40-19-33;1-27(14-33-15-27)25-24(16-2-4-17(5-3-16)26(31)32)22-10-18-12-29-13-19(18)11-23(22)30(25)21-8-6-20(28)7-9-21;;;/h1-2H3;7-17H,6,18-19H2,1-5H3;2-11,13H,12,14-15H2,1H3,(H,31,32);1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide?

sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide has a molecular weight of 2305.34 g/mol, XLogP of 10.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate;4-[1-(4-fluorophenyl)-2-(3-methyloxetan-3-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane;tetrahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne;hydroxide is sourced from PubChem (CID 158954503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).