sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide

C133H124BBr2F4N10NaO21S5 — CID 161102615

About sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide

sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide (PubChem CID 161102615) has the molecular formula C133H124BBr2F4N10NaO21S5 and a molecular weight of 2628.44 g/mol. Its IUPAC name is sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide
• PubChem CID: 161102615
• Molecular Formula: C133H124BBr2F4N10NaO21S5
• Molecular Weight: 2628.44 g/mol
• Exact Mass: 2624.58
• IUPAC Name: sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1C1=CCc2ccccc21.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br.Cc1ccc(S(=O)(=O)n2cc(Br)c3ccccc32)cc1.[Na+].[OH-]
• InChI: InChI=1S/C39H34FN3O6S2.C30H34BFN2O6S.C25H21FN2O2.C24H22BrFN2O4S.C15H12BrNO2S.Na.H2O/c1-23(2)35-36(32-22-43(33-9-7-6-8-29(32)33)51(47,48)28-16-12-25(4)13-17-28)38(39(44)49-5)41-37(35)31-20-26(40)21-34-30(31)18-19-42(34)50(45,46)27-14-10-24(3)11-15-27;1-17(2)24-25(31-39-29(4,5)30(6,7)40-31)27(28(35)38-8)33-26(24)22-15-19(32)16-23-21(22)13-14-34(23)41(36,37)20-11-9-18(3)10-12-20;1-13(2)21-22(18-8-7-14-5-3-4-6-16(14)18)24(25(29)30)28-23(21)19-11-15(26)12-20-17(19)9-10-27-20;1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16;1-11-6-8-12(9-7-11)20(18,19)17-10-14(16)13-4-2-3-5-15(13)17;;/h6-23,41H,1-5H3;9-17,33H,1-8H3;3-6,8-13,27-28H,7H2,1-2H3,(H,29,30);5-13,27H,1-4H3;2-10H,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: UIQBBWNCFYCSSG-UHFFFAOYSA-M
• XLogP: 26.81
• TPSA: 438.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2628.44
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide?

The IUPAC name of sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide (CID 161102615) is sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide.

What is the SMILES notation for sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide?

The canonical SMILES for sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1C1=CCc2ccccc21.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1Br.Cc1ccc(S(=O)(=O)n2cc(Br)c3ccccc32)cc1.[Na+].[OH-].

What is the InChIKey of sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide?

The InChIKey is UIQBBWNCFYCSSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34FN3O6S2.C30H34BFN2O6S.C25H21FN2O2.C24H22BrFN2O4S.C15H12BrNO2S.Na.H2O/c1-23(2)35-36(32-22-43(33-9-7-6-8-29(32)33)51(47,48)28-16-12-25(4)13-17-28)38(39(44)49-5)41-37(35)31-20-26(40)21-34-30(31)18-19-42(34)50(45,46)27-14-10-24(3)11-15-27;1-17(2)24-25(31-39-29(4,5)30(6,7)40-31)27(28(35)38-8)33-26(24)22-15-19(32)16-23-21(22)13-14-34(23)41(36,37)20-11-9-18(3)10-12-20;1-13(2)21-22(18-8-7-14-5-3-4-6-16(14)18)24(25(29)30)28-23(21)19-11-15(26)12-20-17(19)9-10-27-20;1-13(2)20-21(25)23(24(29)32-4)27-22(20)18-11-15(26)12-19-17(18)9-10-28(19)33(30,31)16-7-5-14(3)6-8-16;1-11-6-8-12(9-7-11)20(18,19)17-10-14(16)13-4-2-3-5-15(13)17;;/h6-23,41H,1-5H3;9-17,33H,1-8H3;3-6,8-13,27-28H,7H2,1-2H3,(H,29,30);5-13,27H,1-4H3;2-10H,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide?

sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide has a molecular weight of 2628.44 g/mol, XLogP of 26.81, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide is sourced from PubChem (CID 161102615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).