5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C92H84B2Br3IN10O18S6 — CID 159098178

About 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 159098178) has the molecular formula C92H84B2Br3IN10O18S6 and a molecular weight of 2198.38 g/mol. Its IUPAC name is 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 159098178
• Molecular Formula: C92H84B2Br3IN10O18S6
• Molecular Weight: 2198.38 g/mol
• Exact Mass: 2194.11
• IUPAC Name: 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)CC)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CCS(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CCS(=O)(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c1.CCS(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C24H21N3O3S.C22H19BrN2O4S2.C15H13BrN2O2S.C14H10BrIN2O2S.C9H10BNO3.C8H11BO4S/c1-3-23(28)27-19-9-5-7-16(11-19)18-13-21-22(15-26-24(21)25-14-18)17-8-6-10-20(12-17)31(29,30)4-2;1-3-30(26,27)19-6-4-5-16(11-19)21-14-25(22-20(21)12-17(23)13-24-22)31(28,29)18-9-7-15(2)8-10-18;1-2-21(19,20)12-5-3-4-10(6-12)14-9-18-15-13(14)7-11(16)8-17-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3,5-15H,1,4H2,2H3,(H,25,26)(H,27,28);4-14H,3H2,1-2H3;3-9H,2H2,1H3,(H,17,18);2-8H,1H3;2-6,13-14H,1H2,(H,11,12);3-6,10-11H,2H2,1H3
• InChIKey: KCXZJMUPTYFWLT-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 436.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.38
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 159098178) is 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

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

The canonical SMILES for 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)CC)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CCS(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CCS(=O)(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c1.CCS(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.

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

The InChIKey is KCXZJMUPTYFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S.C22H19BrN2O4S2.C15H13BrN2O2S.C14H10BrIN2O2S.C9H10BNO3.C8H11BO4S/c1-3-23(28)27-19-9-5-7-16(11-19)18-13-21-22(15-26-24(21)25-14-18)17-8-6-10-20(12-17)31(29,30)4-2;1-3-30(26,27)19-6-4-5-16(11-19)21-14-25(22-20(21)12-17(23)13-24-22)31(28,29)18-9-7-15(2)8-10-18;1-2-21(19,20)12-5-3-4-10(6-12)14-9-18-15-13(14)7-11(16)8-17-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3,5-15H,1,4H2,2H3,(H,25,26)(H,27,28);4-14H,3H2,1-2H3;3-9H,2H2,1H3,(H,17,18);2-8H,1H3;2-6,13-14H,1H2,(H,11,12);3-6,10-11H,2H2,1H3.

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

5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 2198.38 g/mol, XLogP of 16.01, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-ethylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-ethylsulfonylphenyl)boronic acid;N-[3-[3-(3-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 159098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).