(3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride

C145H145B2Br2Cl2F3IN17O21S4 — CID 158129355

About (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride

(3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride (PubChem CID 158129355) has the molecular formula C145H145B2Br2Cl2F3IN17O21S4 and a molecular weight of 3026.36 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride
• PubChem CID: 158129355
• Molecular Formula: C145H145B2Br2Cl2F3IN17O21S4
• Molecular Weight: 3026.36 g/mol
• Exact Mass: 3021.66
• IUPAC Name: (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride
• SMILES: CN(C)C/C=C/C(=O)O.COc1cc(F)c(C)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.COc1cc(F)c(C)cc1B(O)O.COc1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cl.Cl.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C34H33FN4O4S.C28H25N3O3S.C27H27FN4O2.C22H19BrN2O3S.C14H10BrIN2O2S.C8H10BFO3.C6H8BNO2.C6H11NO2.2ClH/c1-22-11-13-27(14-12-22)44(41,42)39-21-30(28-16-23(2)31(35)19-32(28)43-5)29-18-25(20-36-34(29)39)24-8-6-9-26(17-24)37-33(40)10-7-15-38(3)4;1-18-7-10-23(11-8-18)35(32,33)31-17-26(24-13-19(2)9-12-27(24)34-3)25-15-21(16-30-28(25)31)20-5-4-6-22(29)14-20;1-17-11-21(25(34-4)14-24(17)28)23-16-30-27-22(23)13-19(15-29-27)18-7-5-8-20(12-18)31-26(33)9-6-10-32(2)3;1-14-4-7-17(8-5-14)29(26,27)25-13-20(19-11-16(23)12-24-22(19)25)18-10-15(2)6-9-21(18)28-3;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-6(9(11)12)8(13-2)4-7(5)10;8-6-3-1-2-5(4-6)7(9)10;1-7(2)5-3-4-6(8)9;;/h6-14,16-21H,15H2,1-5H3,(H,37,40);4-17H,29H2,1-3H3;5-9,11-16H,10H2,1-4H3,(H,29,30)(H,31,33);4-13H,1-3H3;2-8H,1H3;3-4,11-12H,1-2H3;1-4,9-10H,8H2;3-4H,5H2,1-2H3,(H,8,9);2*1H/b10-7+;;9-6+;;;;;4-3+
• InChIKey: PFSXRYZWSFMOHG-SCIDEYKLSA-N
• XLogP: 26.73
• TPSA: 520.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3026.36
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride?

The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride (CID 158129355) is (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride.

What is the SMILES notation for (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride?

The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride is CN(C)C/C=C/C(=O)O.COc1cc(F)c(C)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.COc1cc(F)c(C)cc1B(O)O.COc1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1ccc(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cl.Cl.Nc1cccc(B(O)O)c1.

What is the InChIKey of (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride?

The InChIKey is PFSXRYZWSFMOHG-SCIDEYKLSA-N. The full InChI is InChI=1S/C34H33FN4O4S.C28H25N3O3S.C27H27FN4O2.C22H19BrN2O3S.C14H10BrIN2O2S.C8H10BFO3.C6H8BNO2.C6H11NO2.2ClH/c1-22-11-13-27(14-12-22)44(41,42)39-21-30(28-16-23(2)31(35)19-32(28)43-5)29-18-25(20-36-34(29)39)24-8-6-9-26(17-24)37-33(40)10-7-15-38(3)4;1-18-7-10-23(11-8-18)35(32,33)31-17-26(24-13-19(2)9-12-27(24)34-3)25-15-21(16-30-28(25)31)20-5-4-6-22(29)14-20;1-17-11-21(25(34-4)14-24(17)28)23-16-30-27-22(23)13-19(15-29-27)18-7-5-8-20(12-18)31-26(33)9-6-10-32(2)3;1-14-4-7-17(8-5-14)29(26,27)25-13-20(19-11-16(23)12-24-22(19)25)18-10-15(2)6-9-21(18)28-3;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-6(9(11)12)8(13-2)4-7(5)10;8-6-3-1-2-5(4-6)7(9)10;1-7(2)5-3-4-6(8)9;;/h6-14,16-21H,15H2,1-5H3,(H,37,40);4-17H,29H2,1-3H3;5-9,11-16H,10H2,1-4H3,(H,29,30)(H,31,33);4-13H,1-3H3;2-8H,1H3;3-4,11-12H,1-2H3;1-4,9-10H,8H2;3-4H,5H2,1-2H3,(H,8,9);2*1H/b10-7+;;9-6+;;;;;4-3+;;.

What are the key properties of (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride?

(3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride has a molecular weight of 3026.36 g/mol, XLogP of 26.73, 33 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride is sourced from PubChem (CID 158129355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).