sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C93H100B3Br3F4N5NaO19S3 — CID 161090104

About sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 161090104) has the molecular formula C93H100B3Br3F4N5NaO19S3 and a molecular weight of 2059.17 g/mol. Its IUPAC name is sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

• Compound Name: sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• PubChem CID: 161090104
• Molecular Formula: C93H100B3Br3F4N5NaO19S3
• Molecular Weight: 2059.17 g/mol
• Exact Mass: 2055.38
• IUPAC Name: sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(-c3ccc(F)cc3)c3cc(C(=O)CC4CCS(=O)(=O)C4)ccc23)OC1(C)C.COC(=O)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.NC1CCS(=O)(=O)C1.O=C(CC1CCS(=O)(=O)C1)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.O=C(O)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.[Na+].[OH-]
• InChI: InChI=1S/C26H29BFNO5S.C20H17BrFNO3S.C16H11BrFNO2.C15H9BrFNO2.C12H24B2O4.C4H9NO2S.Na.H2O/c1-25(2)26(3,4)34-27(33-25)22-15-29(20-8-6-19(28)7-9-20)23-14-18(5-10-21(22)23)24(30)13-17-11-12-35(31,32)16-17;21-18-11-23(16-4-2-15(22)3-5-16)19-10-14(1-6-17(18)19)20(24)9-13-7-8-27(25,26)12-13;1-21-16(20)10-2-7-13-14(17)9-19(15(13)8-10)12-5-3-11(18)4-6-12;16-13-8-18(11-4-2-10(17)3-5-11)14-7-9(15(19)20)1-6-12(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-1-2-8(6,7)3-4;;/h5-10,14-15,17H,11-13,16H2,1-4H3;1-6,10-11,13H,7-9,12H2;2-9H,1H3;1-8H,(H,19,20);1-8H3;4H,1-3,5H2;;1H2/q;;;;;;+1;/p-1
• InChIKey: UHBCQUQUCRHXDR-UHFFFAOYSA-M
• XLogP: 15.37
• TPSA: 331.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.17
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The IUPAC name of sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 161090104) is sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

What is the SMILES notation for sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The canonical SMILES for sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(-c3ccc(F)cc3)c3cc(C(=O)CC4CCS(=O)(=O)C4)ccc23)OC1(C)C.COC(=O)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.NC1CCS(=O)(=O)C1.O=C(CC1CCS(=O)(=O)C1)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.O=C(O)c1ccc2c(Br)cn(-c3ccc(F)cc3)c2c1.[Na+].[OH-].

What is the InChIKey of sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The InChIKey is UHBCQUQUCRHXDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29BFNO5S.C20H17BrFNO3S.C16H11BrFNO2.C15H9BrFNO2.C12H24B2O4.C4H9NO2S.Na.H2O/c1-25(2)26(3,4)34-27(33-25)22-15-29(20-8-6-19(28)7-9-20)23-14-18(5-10-21(22)23)24(30)13-17-11-12-35(31,32)16-17;21-18-11-23(16-4-2-15(22)3-5-16)19-10-14(1-6-17(18)19)20(24)9-13-7-8-27(25,26)12-13;1-21-16(20)10-2-7-13-14(17)9-19(15(13)8-10)12-5-3-11(18)4-6-12;16-13-8-18(11-4-2-10(17)3-5-11)14-7-9(15(19)20)1-6-12(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-1-2-8(6,7)3-4;;/h5-10,14-15,17H,11-13,16H2,1-4H3;1-6,10-11,13H,7-9,12H2;2-9H,1H3;1-8H,(H,19,20);1-8H3;4H,1-3,5H2;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 2059.17 g/mol, XLogP of 15.37, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-1-(4-fluorophenyl)indole-6-carboxylic acid;1-[3-bromo-1-(4-fluorophenyl)indol-6-yl]-2-(1,1-dioxothiolan-3-yl)ethanone;1,1-dioxothiolan-3-amine;2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;methyl 3-bromo-1-(4-fluorophenyl)indole-6-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 161090104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).