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

C140H134B2Br2Cl2F5IN17O16S4+ — CID 157374823

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

(3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride (PubChem CID 157374823) has the molecular formula C140H134B2Br2Cl2F5IN17O16S4+ and a molecular weight of 2913.21 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride
• PubChem CID: 157374823
• Molecular Formula: C140H134B2Br2Cl2F5IN17O16S4+
• Molecular Weight: 2913.21 g/mol
• Exact Mass: 2908.60
• IUPAC Name: (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride
• SMILES: CN(C)C/C=C/C(=O)O.Cc1ccc(S(=O)(=O)[N+]2=CC(c3cccc(C)c3F)c3cc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cc23)c1F.Cc1cccc(B(O)O)c1F.Cl.Cl.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C33H31FN4O3S.C27H22FN3O2S.C26H25FN4O.C21H16BrFN2O2S.C14H10BrIN2O2S.C7H8BFO2.C6H8BNO2.C6H11NO2.2ClH/c1-22-13-15-27(16-14-22)42(40,41)38-21-30(28-11-5-8-23(2)32(28)34)29-19-25(20-35-33(29)38)24-9-6-10-26(18-24)36-31(39)12-7-17-37(3)4;1-17-9-11-22(12-10-17)34(32,33)31-16-25(23-8-3-5-18(2)26(23)28)24-14-20(15-30-27(24)31)19-6-4-7-21(29)13-19;1-17-7-4-10-21(25(17)27)23-16-29-26-22(23)14-19(15-28-26)18-8-5-9-20(13-18)30-24(32)11-6-12-31(2)3;1-13-6-8-16(9-7-13)28(26,27)25-12-19(17-5-3-4-14(2)20(17)23)18-10-15(22)11-24-21(18)25;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-2-4-6(7(5)9)8(10)11;8-6-3-1-2-5(4-6)7(9)10;1-7(2)5-3-4-6(8)9;;/h5-16,18-21,30H,17H2,1-4H3;3-16H,29H2,1-2H3;4-11,13-16H,12H2,1-3H3,(H,28,29)(H,30,32);3-12H,1-2H3;2-8H,1H3;2-4,10-11H,1H3;1-4,9-10H,8H2;3-4H,5H2,1-2H3,(H,8,9);2*1H/p+1/b12-7+;;11-6+;;;;;4-3+
• InChIKey: YQBCWMBMURKOBC-RZJOVHALSA-O
• XLogP: 26.36
• TPSA: 472.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2913.21
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride (CID 157374823) is (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-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-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride?

The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride is CN(C)C/C=C/C(=O)O.Cc1ccc(S(=O)(=O)[N+]2=CC(c3cccc(C)c3F)c3cc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1cccc(-c2c[nH]c3ncc(-c4cccc(NC(=O)/C=C/CN(C)C)c4)cc23)c1F.Cc1cccc(B(O)O)c1F.Cl.Cl.Nc1cccc(B(O)O)c1.

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

The InChIKey is YQBCWMBMURKOBC-RZJOVHALSA-O. The full InChI is InChI=1S/C33H31FN4O3S.C27H22FN3O2S.C26H25FN4O.C21H16BrFN2O2S.C14H10BrIN2O2S.C7H8BFO2.C6H8BNO2.C6H11NO2.2ClH/c1-22-13-15-27(16-14-22)42(40,41)38-21-30(28-11-5-8-23(2)32(28)34)29-19-25(20-35-33(29)38)24-9-6-10-26(18-24)36-31(39)12-7-17-37(3)4;1-17-9-11-22(12-10-17)34(32,33)31-16-25(23-8-3-5-18(2)26(23)28)24-14-20(15-30-27(24)31)19-6-4-7-21(29)13-19;1-17-7-4-10-21(25(17)27)23-16-29-26-22(23)14-19(15-28-26)18-8-5-9-20(13-18)30-24(32)11-6-12-31(2)3;1-13-6-8-16(9-7-13)28(26,27)25-12-19(17-5-3-4-14(2)20(17)23)18-10-15(22)11-24-21(18)25;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-5-3-2-4-6(7(5)9)8(10)11;8-6-3-1-2-5(4-6)7(9)10;1-7(2)5-3-4-6(8)9;;/h5-16,18-21,30H,17H2,1-4H3;3-16H,29H2,1-2H3;4-11,13-16H,12H2,1-3H3,(H,28,29)(H,30,32);3-12H,1-2H3;2-8H,1H3;2-4,10-11H,1H3;1-4,9-10H,8H2;3-4H,5H2,1-2H3,(H,8,9);2*1H/p+1/b12-7+;;11-6+;;;;;4-3+;;.

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

(3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride has a molecular weight of 2913.21 g/mol, XLogP of 26.36, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;5-bromo-3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(2-fluoro-3-methylphenyl)boronic acid;3-[3-(2-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;dihydrochloride is sourced from PubChem (CID 157374823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).