5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine

C106H100B2Br2F4IN11O17S6 — CID 158875392

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine (PubChem CID 158875392) has the molecular formula C106H100B2Br2F4IN11O17S6 and a molecular weight of 2376.76 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine
• PubChem CID: 158875392
• Molecular Formula: C106H100B2Br2F4IN11O17S6
• Molecular Weight: 2376.76 g/mol
• Exact Mass: 2373.32
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine
• SMILES: CC1(C)OB(c2ccc(CN3CCOCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc(F)c1O.Oc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
• InChI: InChI=1S/C29H26FN3O4S2.C22H20FN3O2S.C20H14BrFN2O3S.C15H24BNO3S.C14H10BrIN2O2S.C6H6BFO3/c1-19-5-8-22(9-6-19)39(35,36)33-18-25(23-3-2-4-26(30)28(23)34)24-15-20(16-31-29(24)33)27-10-7-21(38-27)17-32-11-13-37-14-12-32;23-19-3-1-2-16(21(19)27)18-12-25-22-17(18)10-14(11-24-22)20-5-4-15(29-20)13-26-6-8-28-9-7-26;1-12-5-7-14(8-6-12)28(26,27)24-11-17(15-3-2-4-18(22)19(15)25)16-9-13(21)10-23-20(16)24;1-14(2)15(3,4)20-16(19-14)13-6-5-12(21-13)11-17-7-9-18-10-8-17;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-1-2-4(6(5)9)7(10)11/h2-10,15-16,18,34H,11-14,17H2,1H3;1-5,10-12,27H,6-9,13H2,(H,24,25);2-11,25H,1H3;5-6H,7-11H2,1-4H3;2-8H,1H3;1-3,9-11H
• InChIKey: JCJDQMXSAZTUTO-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 361.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2376.76
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine (CID 158875392) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine is CC1(C)OB(c2ccc(CN3CCOCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc(F)c1O.Oc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

The InChIKey is JCJDQMXSAZTUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4S2.C22H20FN3O2S.C20H14BrFN2O3S.C15H24BNO3S.C14H10BrIN2O2S.C6H6BFO3/c1-19-5-8-22(9-6-19)39(35,36)33-18-25(23-3-2-4-26(30)28(23)34)24-15-20(16-31-29(24)33)27-10-7-21(38-27)17-32-11-13-37-14-12-32;23-19-3-1-2-16(21(19)27)18-12-25-22-17(18)10-14(11-24-22)20-5-4-15(29-20)13-26-6-8-28-9-7-26;1-12-5-7-14(8-6-12)28(26,27)24-11-17(15-3-2-4-18(22)19(15)25)16-9-13(21)10-23-20(16)24;1-14(2)15(3,4)20-16(19-14)13-6-5-12(21-13)11-17-7-9-18-10-8-17;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-1-2-4(6(5)9)7(10)11/h2-10,15-16,18,34H,11-14,17H2,1H3;1-5,10-12,27H,6-9,13H2,(H,24,25);2-11,25H,1H3;5-6H,7-11H2,1-4H3;2-8H,1H3;1-3,9-11H.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine has a molecular weight of 2376.76 g/mol, XLogP of 20.18, 19 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-fluorophenol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 158875392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).