5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine

C61H52BrN7O7S2 — CID 160553574

About 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160553574) has the molecular formula C61H52BrN7O7S2 and a molecular weight of 1139.17 g/mol. Its IUPAC name is 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 160553574
• Molecular Formula: C61H52BrN7O7S2
• Molecular Weight: 1139.17 g/mol
• Exact Mass: 1137.26
• IUPAC Name: 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-n3cccc3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C)cc12
• InChI: InChI=1S/C22H20N2O3S.C21H17BrN2O3S.C18H15N3O/c1-15-8-10-17(11-9-15)28(25,26)24-14-20(18-6-4-5-7-21(18)27-3)19-12-16(2)13-23-22(19)24;1-14-7-9-16(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;1-22-17-7-3-2-6-14(17)16-12-20-18-15(16)10-13(11-19-18)21-8-4-5-9-21/h4-14H,1-3H3;3-13H,1-2H3;2-12H,1H3,(H,19,20)
• InChIKey: QYJRJCTZHSEGMP-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 165.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.17
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine (CID 160553574) is 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine is COc1ccccc1-c1c[nH]c2ncc(-n3cccc3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C)cc12.

What is the InChIKey of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is QYJRJCTZHSEGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S.C21H17BrN2O3S.C18H15N3O/c1-15-8-10-17(11-9-15)28(25,26)24-14-20(18-6-4-5-7-21(18)27-3)19-12-16(2)13-23-22(19)24;1-14-7-9-16(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;1-22-17-7-3-2-6-14(17)16-12-20-18-15(16)10-13(11-19-18)21-8-4-5-9-21/h4-14H,1-3H3;3-13H,1-2H3;2-12H,1H3,(H,19,20).

What are the key properties of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine?

5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1139.17 g/mol, XLogP of 13.61, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-pyrrol-1-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).