5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C32H30B3Br2Cl2IN4O7S2 — CID 159578793

IUPAC5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)c(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C15H12BrClN2O2S.C14H9BrClIN2O2S.C3H9B3O3/c1-9-3-5-11(6-4-9)22(20,21)19-10(2)7-12-14(17)13(16)8-18-15(12)19;1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19;1-4-7-5(2)9-6(3)8-4/h3-8H,1-2H3;2-7H,1H3;1-3H3
InChIKeyMISYMBVBXLUPIW-UHFFFAOYSA-N
MW1036.80 g/mol
LogP9.31
Rot. Bonds4

About 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 159578793) has the molecular formula C32H30B3Br2Cl2IN4O7S2 and a molecular weight of 1036.80 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID159578793
Molecular FormulaC32H30B3Br2Cl2IN4O7S2
Molecular Weight1036.80 g/mol
Exact Mass1033.86
IUPAC Name5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)c(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C15H12BrClN2O2S.C14H9BrClIN2O2S.C3H9B3O3/c1-9-3-5-11(6-4-9)22(20,21)19-10(2)7-12-14(17)13(16)8-18-15(12)19;1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19;1-4-7-5(2)9-6(3)8-4/h3-8H,1-2H3;2-7H,1H3;1-3H3
InChIKeyMISYMBVBXLUPIW-UHFFFAOYSA-N
XLogP9.31
TPSA131.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.80
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Related Compounds

3-Bromo-4-chloro-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 11292089
5-Bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
CID 161587869
5-bromo-3-iodo-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine (sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 86630893
6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 90935116
1-(Benzenesulfonyl)-3-bromo-4-chloro-6-methylpyrrolo[2,3-b]pyridine
CID 135336151
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrolo[2,3-b]pyridine
CID 135358268
5-Bromo-4-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 135358438
5-Bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135358483
5-Bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-prop-1-enylpyrrolo[2,3-b]pyridine
CID 135358574
5-Bromo-4-chloro-2-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine
CID 135358704
5-Bromo-4-chloro-2-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135358805
5-Bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-propylpyrrolo[2,3-b]pyridine
CID 135358947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 159578793) is 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)c(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)c(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is MISYMBVBXLUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2S.C14H9BrClIN2O2S.C3H9B3O3/c1-9-3-5-11(6-4-9)22(20,21)19-10(2)7-12-14(17)13(16)8-18-15(12)19;1-8-2-4-9(5-3-8)22(20,21)19-12(17)6-10-13(16)11(15)7-18-14(10)19;1-4-7-5(2)9-6(3)8-4/h3-8H,1-2H3;2-7H,1H3;1-3H3.
What are the key properties of 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1036.80 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 159578793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).