5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate

C101H83BBr4IN11O17S2 — CID 159294492

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

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate (PubChem CID 159294492) has the molecular formula C101H83BBr4IN11O17S2 and a molecular weight of 2244.30 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate
• PubChem CID: 159294492
• Molecular Formula: C101H83BBr4IN11O17S2
• Molecular Weight: 2244.30 g/mol
• Exact Mass: 2239.13
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C(=O)OCC)c4)c3c2)c1.CCOC(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CCOC(=O)c1cccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c1.CCOC(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.O=C(O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1
• InChI: InChI=1S/C25H21N3O3.C23H19BrN2O4S.C16H13BrN2O2.C14H10BrIN2O2S.C14H9BrN2O2.C9H11BO4/c1-3-23(29)28-20-10-6-7-16(12-20)19-13-21-22(15-27-24(21)26-14-19)17-8-5-9-18(11-17)25(30)31-4-2;1-3-30-23(27)17-6-4-5-16(11-17)21-14-26(22-20(21)12-18(24)13-25-22)31(28,29)19-9-7-15(2)8-10-19;1-2-21-16(20)11-5-3-4-10(6-11)14-9-19-15-13(14)7-12(17)8-18-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;15-10-5-11-12(7-17-13(11)16-6-10)8-2-1-3-9(4-8)14(18)19;1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3,5-15H,1,4H2,2H3,(H,26,27)(H,28,29);4-14H,3H2,1-2H3;3-9H,2H2,1H3,(H,18,19);2-8H,1H3;1-7H,(H,16,17)(H,18,19);3-6,12-13H,2H2,1H3
• InChIKey: LANQNNFQFOGUNU-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 402.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.30
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate (CID 159294492) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate.

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

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

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

The InChIKey is LANQNNFQFOGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3.C23H19BrN2O4S.C16H13BrN2O2.C14H10BrIN2O2S.C14H9BrN2O2.C9H11BO4/c1-3-23(29)28-20-10-6-7-16(12-20)19-13-21-22(15-27-24(21)26-14-19)17-8-5-9-18(11-17)25(30)31-4-2;1-3-30-23(27)17-6-4-5-16(11-17)21-14-26(22-20(21)12-18(24)13-25-22)31(28,29)19-9-7-15(2)8-10-19;1-2-21-16(20)11-5-3-4-10(6-11)14-9-19-15-13(14)7-12(17)8-18-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;15-10-5-11-12(7-17-13(11)16-6-10)8-2-1-3-9(4-8)14(18)19;1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3,5-15H,1,4H2,2H3,(H,26,27)(H,28,29);4-14H,3H2,1-2H3;3-9H,2H2,1H3,(H,18,19);2-8H,1H3;1-7H,(H,16,17)(H,18,19);3-6,12-13H,2H2,1H3.

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

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate has a molecular weight of 2244.30 g/mol, XLogP of 21.74, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzoate;ethyl 3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate;ethyl 3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 159294492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).