2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C84H82BN7O15S2 — CID 161038714

About 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 161038714) has the molecular formula C84H82BN7O15S2 and a molecular weight of 1504.56 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 161038714
• Molecular Formula: C84H82BN7O15S2
• Molecular Weight: 1504.56 g/mol
• Exact Mass: 1503.54
• IUPAC Name: 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)C(=O)N(C)CC4CCCO4)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(O)C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C29H24N2O6S.C28H29N3O4.C27H29BN2O5S/c1-18-10-12-22(13-11-18)38(35,36)31-17-25(23-8-3-4-9-26(23)37-2)24-15-21(16-30-28(24)31)19-6-5-7-20(14-19)27(32)29(33)34;1-31(17-21-9-6-12-35-21)28(33)26(32)19-8-5-7-18(13-19)20-14-23-24(16-30-27(23)29-15-20)22-10-3-4-11-25(22)34-2;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28/h3-17,27,32H,1-2H3,(H,33,34);3-5,7-8,10-11,13-16,21,26,32H,6,9,12,17H2,1-2H3,(H,29,30);7-17H,1-6H3
• InChIKey: UAPFSPMYKBLMEB-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 286.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.56
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 161038714) is 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)C(=O)N(C)CC4CCCO4)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(O)C(=O)O)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is UAPFSPMYKBLMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S.C28H29N3O4.C27H29BN2O5S/c1-18-10-12-22(13-11-18)38(35,36)31-17-25(23-8-3-4-9-26(23)37-2)24-15-21(16-30-28(24)31)19-6-5-7-20(14-19)27(32)29(33)34;1-31(17-21-9-6-12-35-21)28(33)26(32)19-8-5-7-18(13-19)20-14-23-24(16-30-27(23)29-15-20)22-10-3-4-11-25(22)34-2;1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28/h3-17,27,32H,1-2H3,(H,33,34);3-5,7-8,10-11,13-16,21,26,32H,6,9,12,17H2,1-2H3,(H,29,30);7-17H,1-6H3.

What are the key properties of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1504.56 g/mol, XLogP of 14.18, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]acetic acid;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161038714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).