5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine

C110H96B2Br2F8IN11O21S6 — CID 160516382

About 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine (PubChem CID 160516382) has the molecular formula C110H96B2Br2F8IN11O21S6 and a molecular weight of 2560.76 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine
• PubChem CID: 160516382
• Molecular Formula: C110H96B2Br2F8IN11O21S6
• Molecular Weight: 2560.76 g/mol
• Exact Mass: 2557.26
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)c2O1.OB(O)c1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C30H25F2N3O5S2.C23H19F2N3O3S.C21H13BrF2N2O4S.C15H24BNO3S.C14H10BrIN2O2S.C7H5BF2O4/c1-19-5-8-22(9-6-19)42(36,37)35-18-25(23-3-2-4-26-28(23)40-30(31,32)39-26)24-15-20(16-33-29(24)35)27-10-7-21(41-27)17-34-11-13-38-14-12-34;24-23(25)30-19-3-1-2-16(21(19)31-23)18-12-27-22-17(18)10-14(11-26-22)20-5-4-15(32-20)13-28-6-8-29-9-7-28;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;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;9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h2-10,15-16,18H,11-14,17H2,1H3;1-5,10-12H,6-9,13H2,(H,26,27);2-11H,1H3;5-6H,7-11H2,1-4H3;2-8H,1H3;1-3,11-12H
• InChIKey: QTSDTAUAYJAZFP-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 354.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.76
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine (CID 160516382) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;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(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)c2O1.OB(O)c1cccc2c1OC(F)(F)O2.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

The InChIKey is QTSDTAUAYJAZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O5S2.C23H19F2N3O3S.C21H13BrF2N2O4S.C15H24BNO3S.C14H10BrIN2O2S.C7H5BF2O4/c1-19-5-8-22(9-6-19)42(36,37)35-18-25(23-3-2-4-26-28(23)40-30(31,32)39-26)24-15-20(16-33-29(24)35)27-10-7-21(41-27)17-34-11-13-38-14-12-34;24-23(25)30-19-3-1-2-16(21(19)31-23)18-12-27-22-17(18)10-14(11-26-22)20-5-4-15(32-20)13-28-6-8-29-9-7-28;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;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;9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h2-10,15-16,18H,11-14,17H2,1H3;1-5,10-12H,6-9,13H2,(H,26,27);2-11H,1H3;5-6H,7-11H2,1-4H3;2-8H,1H3;1-3,11-12H.

What are the key properties of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine?

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine has a molecular weight of 2560.76 g/mol, XLogP of 22.09, 19 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 160516382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).