5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine

C89H90BBrF3N9O10S4 — CID 157081651

About 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine (PubChem CID 157081651) has the molecular formula C89H90BBrF3N9O10S4 and a molecular weight of 1721.73 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine.

Molecular Properties

• Compound Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine
• PubChem CID: 157081651
• Molecular Formula: C89H90BBrF3N9O10S4
• Molecular Weight: 1721.73 g/mol
• Exact Mass: 1719.49
• IUPAC Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine
• SMILES: CC1(C)OB(c2ccc(CN3CCCC3)s2)OC1(C)C.COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCCC4)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
• InChI: InChI=1S/C30H28FN3O3S2.C23H22FN3O2.C21H16BrFN2O3S.C15H24BNO2S/c1-20-8-11-23(12-9-20)39(35,36)34-19-26(24-6-5-7-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-13-10-22(38-28)18-33-14-3-4-15-33;1-28-22-17(5-4-6-20(22)24)19-13-26-23-18(19)11-15(12-25-23)21-8-7-16(29-21)14-27-9-2-3-10-27;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h5-13,16-17,19H,3-4,14-15,18H2,1-2H3;4-8,11-13H,2-3,9-10,14H2,1H3,(H,25,26);3-12H,1-2H3;7-8H,5-6,9-11H2,1-4H3
• InChIKey: ADPQGQLXOVIRCH-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 201.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.73
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine?

The IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine (CID 157081651) is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine.

What is the SMILES notation for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine?

The canonical SMILES for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine is CC1(C)OB(c2ccc(CN3CCCC3)s2)OC1(C)C.COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCCC4)o3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine?

The InChIKey is ADPQGQLXOVIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3S2.C23H22FN3O2.C21H16BrFN2O3S.C15H24BNO2S/c1-20-8-11-23(12-9-20)39(35,36)34-19-26(24-6-5-7-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-13-10-22(38-28)18-33-14-3-4-15-33;1-28-22-17(5-4-6-20(22)24)19-13-26-23-18(19)11-15(12-25-23)21-8-7-16(29-21)14-27-9-2-3-10-27;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h5-13,16-17,19H,3-4,14-15,18H2,1-2H3;4-8,11-13H,2-3,9-10,14H2,1H3,(H,25,26);3-12H,1-2H3;7-8H,5-6,9-11H2,1-4H3.

What are the key properties of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine?

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine has a molecular weight of 1721.73 g/mol, XLogP of 19.76, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyrrolidine is sourced from PubChem (CID 157081651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).