sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

C87H86Br4Cl2F11N15NaO13SSi+ — CID 158801446

About sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (PubChem CID 158801446) has the molecular formula C87H86Br4Cl2F11N15NaO13SSi+ and a molecular weight of 2232.38 g/mol. Its IUPAC name is sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.

Molecular Properties

• Compound Name: sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
• PubChem CID: 158801446
• Molecular Formula: C87H86Br4Cl2F11N15NaO13SSi+
• Molecular Weight: 2232.38 g/mol
• Exact Mass: 2226.18
• IUPAC Name: sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
• SMILES: C.CC(O)(C[N+](=O)[O-])c1cccnc1F.CC1(O)CNc2ncccc21.COC(=O)c1c[nH]c2nc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2nc(Br)ccc12.FC(F)(F)c1c[nH]c2ncccc12.Fc1ccccn1.O=C(Br)c1ccccc1.O=C(c1ccccc1)n1cc(C(F)(F)F)c2ccc(Br)nc21.O=S(Cl)Cl.O[n+]1cccc2c(C(F)(F)F)c[nH]c21.[Na+].[OH-]
• InChI: InChI=1S/C18H27BrN2O2Si.C15H8BrF3N2O.C9H7BrN2O2.C8H5F3N2O.C8H5F3N2.C8H9FN2O3.C8H10N2O.C7H5BrO.C5H4FN.CH4.Cl2OS.Na.H2O/c1-11(2)24(12(3)4,13(5)6)21-10-15(18(22)23-7)14-8-9-16(19)20-17(14)21;16-12-7-6-10-11(15(17,18)19)8-21(13(10)20-12)14(22)9-4-2-1-3-5-9;1-14-9(13)6-4-11-8-5(6)2-3-7(10)12-8;9-8(10,11)6-4-12-7-5(6)2-1-3-13(7)14;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7;1-8(12,5-11(13)14)6-3-2-4-10-7(6)9;1-8(11)5-10-7-6(8)3-2-4-9-7;8-7(9)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;;1-4(2)3;;/h8-13H,1-7H3;1-8H;2-4H,1H3,(H,11,12);1-4,14H;1-4H,(H,12,13);2-4,12H,5H2,1H3;2-4,11H,5H2,1H3,(H,9,10);1-5H;1-4H;1H4;;;1H2/q;;;;;;;;;;;+1
• InChIKey: MVKVYRKATOLCLU-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 401.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.38
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The IUPAC name of sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (CID 158801446) is sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.

What is the SMILES notation for sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The canonical SMILES for sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is C.CC(O)(C[N+](=O)[O-])c1cccnc1F.CC1(O)CNc2ncccc21.COC(=O)c1c[nH]c2nc(Br)ccc12.COC(=O)c1cn([Si](C(C)C)(C(C)C)C(C)C)c2nc(Br)ccc12.FC(F)(F)c1c[nH]c2ncccc12.Fc1ccccn1.O=C(Br)c1ccccc1.O=C(c1ccccc1)n1cc(C(F)(F)F)c2ccc(Br)nc21.O=S(Cl)Cl.O[n+]1cccc2c(C(F)(F)F)c[nH]c21.[Na+].[OH-].

What is the InChIKey of sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

The InChIKey is MVKVYRKATOLCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2Si.C15H8BrF3N2O.C9H7BrN2O2.C8H5F3N2O.C8H5F3N2.C8H9FN2O3.C8H10N2O.C7H5BrO.C5H4FN.CH4.Cl2OS.Na.H2O/c1-11(2)24(12(3)4,13(5)6)21-10-15(18(22)23-7)14-8-9-16(19)20-17(14)21;16-12-7-6-10-11(15(17,18)19)8-21(13(10)20-12)14(22)9-4-2-1-3-5-9;1-14-9(13)6-4-11-8-5(6)2-3-7(10)12-8;9-8(10,11)6-4-12-7-5(6)2-1-3-13(7)14;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7;1-8(12,5-11(13)14)6-3-2-4-10-7(6)9;1-8(11)5-10-7-6(8)3-2-4-9-7;8-7(9)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;;1-4(2)3;;/h8-13H,1-7H3;1-8H;2-4H,1H3,(H,11,12);1-4,14H;1-4H,(H,12,13);2-4,12H,5H2,1H3;2-4,11H,5H2,1H3,(H,9,10);1-5H;1-4H;1H4;;;1H2/q;;;;;;;;;;;+1;.

What are the key properties of sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?

sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide has a molecular weight of 2232.38 g/mol, XLogP of 19.89, 11 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzoyl bromide;[6-bromo-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;2-fluoropyridine;2-(2-fluoro-3-pyridinyl)-1-nitropropan-2-ol;7-hydroxy-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 6-bromo-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-3-carboxylate;3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol;thionyl dichloride;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is sourced from PubChem (CID 158801446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).