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

C126H113B2Br2ClF5IN14O18S3 — CID 161467283

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

(3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride (PubChem CID 161467283) has the molecular formula C126H113B2Br2ClF5IN14O18S3 and a molecular weight of 2646.35 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride
• PubChem CID: 161467283
• Molecular Formula: C126H113B2Br2ClF5IN14O18S3
• Molecular Weight: 2646.35 g/mol
• Exact Mass: 2642.47
• IUPAC Name: (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(C)c(F)cc4OC)c3c2)c1.C=CC(=O)O.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1cc(F)c(C)cc1B(O)O.COc1cc(F)c(C)cc1C1C=Nc2ncc(-c3cccc(N)c3)cc21.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cl.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C28H24FN3O3S.C24H20FN3O2.C22H18BrFN2O3S.C21H18FN3O.C14H10BrIN2O2S.C8H10BFO3.C6H8BNO2.C3H4O2.ClH/c1-17-7-9-22(10-8-17)36(33,34)32-16-25(23-11-18(2)26(29)14-27(23)35-3)24-13-20(15-31-28(24)32)19-5-4-6-21(30)12-19;1-4-23(29)28-17-7-5-6-15(9-17)16-10-19-20(13-27-24(19)26-12-16)18-8-14(2)21(25)11-22(18)30-3;1-13-4-6-16(7-5-13)30(27,28)26-12-19(18-9-15(23)11-25-22(18)26)17-8-14(2)20(24)10-21(17)29-3;1-12-6-16(20(26-2)9-19(12)22)18-11-25-21-17(18)8-14(10-24-21)13-4-3-5-15(23)7-13;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;1-2-3(4)5;/h4-16H,30H2,1-3H3;4-13H,1H2,2-3H3,(H,26,27)(H,28,29);4-12H,1-3H3;3-11,18H,23H2,1-2H3;2-8H,1H3;3-4,11-12H,1-2H3;1-4,9-10H,8H2;2H,1H2,(H,4,5);1H
• InChIKey: DZGCSMGEOMTIGD-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 481.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2646.35
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride?

The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride (CID 161467283) is (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride.

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

The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(C)c(F)cc4OC)c3c2)c1.C=CC(=O)O.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1cc(F)c(C)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1cc(F)c(C)cc1B(O)O.COc1cc(F)c(C)cc1C1C=Nc2ncc(-c3cccc(N)c3)cc21.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cl.Nc1cccc(B(O)O)c1.

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

The InChIKey is DZGCSMGEOMTIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3S.C24H20FN3O2.C22H18BrFN2O3S.C21H18FN3O.C14H10BrIN2O2S.C8H10BFO3.C6H8BNO2.C3H4O2.ClH/c1-17-7-9-22(10-8-17)36(33,34)32-16-25(23-11-18(2)26(29)14-27(23)35-3)24-13-20(15-31-28(24)32)19-5-4-6-21(30)12-19;1-4-23(29)28-17-7-5-6-15(9-17)16-10-19-20(13-27-24(19)26-12-16)18-8-14(2)21(25)11-22(18)30-3;1-13-4-6-16(7-5-13)30(27,28)26-12-19(18-9-15(23)11-25-22(18)26)17-8-14(2)20(24)10-21(17)29-3;1-12-6-16(20(26-2)9-19(12)22)18-11-25-21-17(18)8-14(10-24-21)13-4-3-5-15(23)7-13;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;1-2-3(4)5;/h4-16H,30H2,1-3H3;4-13H,1H2,2-3H3,(H,26,27)(H,28,29);4-12H,1-3H3;3-11,18H,23H2,1-2H3;2-8H,1H3;3-4,11-12H,1-2H3;1-4,9-10H,8H2;2H,1H2,(H,4,5);1H.

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

(3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride has a molecular weight of 2646.35 g/mol, XLogP of 24.93, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxy-5-methylphenyl)boronic acid;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-3H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 161467283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).