5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid

C42H36BBr2IN4O8S2 — CID 158358169

IUPAC5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1
InChIInChI=1S/C21H17BrN2O3S.C14H10BrIN2O2S.C7H9BO3/c1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11-7-5-3-2-4-6(7)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3
InChIKeyGTDFTCMKJHPZLD-UHFFFAOYSA-N
MW1086.43 g/mol
LogP8.34
Rot. Bonds8

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid (PubChem CID 158358169) has the molecular formula C42H36BBr2IN4O8S2 and a molecular weight of 1086.43 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid
PubChem CID158358169
Molecular FormulaC42H36BBr2IN4O8S2
Molecular Weight1086.43 g/mol
Exact Mass1083.95
IUPAC Name5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1
InChIInChI=1S/C21H17BrN2O3S.C14H10BrIN2O2S.C7H9BO3/c1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11-7-5-3-2-4-6(7)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3
InChIKeyGTDFTCMKJHPZLD-UHFFFAOYSA-N
XLogP8.34
TPSA162.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.43
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 59700087
5-Bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226140
3-(3,5-Difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 90226150
5-Bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226268
3-(3-Fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 90226288
5-bromo-3-(4-fluoro-2-methoxy-5-methylphenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 117652491
5-(5-Bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 117660601
3-(3,5-Difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123691605
4-Chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid
CID 157515821
3-(2-Methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 16039067
3-(2-Methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 58000143
5-bromo-3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699754

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid?
The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid (CID 158358169) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid.
What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid?
The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid?
The InChIKey is GTDFTCMKJHPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S.C14H10BrIN2O2S.C7H9BO3/c1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11-7-5-3-2-4-6(7)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3.
What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid?
5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid has a molecular weight of 1086.43 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxyphenyl)boronic acid is sourced from PubChem (CID 158358169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).