5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid

C71H59BBrF3N6O12S2 — CID 159800803

About 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid (PubChem CID 159800803) has the molecular formula C71H59BBrF3N6O12S2 and a molecular weight of 1400.13 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid
• PubChem CID: 159800803
• Molecular Formula: C71H59BBrF3N6O12S2
• Molecular Weight: 1400.13 g/mol
• Exact Mass: 1398.29
• IUPAC Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid
• SMILES: COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1ccc(B(O)O)o1
• InChI: InChI=1S/C26H21FN2O4S.C21H16BrFN2O3S.C19H15FN2O2.C5H7BO3/c1-16-7-10-19(11-8-16)34(30,31)29-15-22(20-5-4-6-23(27)25(20)32-3)21-13-18(14-28-26(21)29)24-12-9-17(2)33-24;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-11-6-7-17(24-11)12-8-14-15(10-22-19(14)21-9-12)13-4-3-5-16(20)18(13)23-2;1-4-2-3-5(9-4)6(7)8/h4-15H,1-3H3;3-12H,1-2H3;3-10H,1-2H3,(H,21,22);2-3,7-8H,1H3
• InChIKey: NJTKZHHRUKSMQD-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 240.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.13
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid?

The IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid (CID 159800803) is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid.

What is the SMILES notation for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid?

The canonical SMILES for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1ccc(B(O)O)o1.

What is the InChIKey of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid?

The InChIKey is NJTKZHHRUKSMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S.C21H16BrFN2O3S.C19H15FN2O2.C5H7BO3/c1-16-7-10-19(11-8-16)34(30,31)29-15-22(20-5-4-6-23(27)25(20)32-3)21-13-18(14-28-26(21)29)24-12-9-17(2)33-24;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-11-6-7-17(24-11)12-8-14-15(10-22-19(14)21-9-12)13-4-3-5-16(20)18(13)23-2;1-4-2-3-5(9-4)6(7)8/h4-15H,1-3H3;3-12H,1-2H3;3-10H,1-2H3,(H,21,22);2-3,7-8H,1H3.

What are the key properties of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid?

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid has a molecular weight of 1400.13 g/mol, XLogP of 15.34, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid is sourced from PubChem (CID 159800803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).