1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid

C121H93BBr2N14O18S4 — CID 159391646

About 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid

1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid (PubChem CID 159391646) has the molecular formula C121H93BBr2N14O18S4 and a molecular weight of 2330.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid
• PubChem CID: 159391646
• Molecular Formula: C121H93BBr2N14O18S4
• Molecular Weight: 2330.04 g/mol
• Exact Mass: 2326.41
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid
• SMILES: CC1(C)OB(c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)OC1(C)C.COC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.COC(=O)c1cccc(Br)n1.O=C(O)c1cccc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)n1.O=C(O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2cc(Br)cnc21
• InChI: InChI=1S/C26H19N3O4S.C25H25BN2O4S.C25H17N3O4S.C19H13BrN2O2S.C19H13N3O2.C7H6BrNO2/c1-33-26(30)23-14-8-13-22(28-23)20-15-19-16-24(18-9-4-2-5-10-18)29(25(19)27-17-20)34(31,32)21-11-6-3-7-12-21;1-24(2)25(3,4)32-26(31-24)20-15-19-16-22(18-11-7-5-8-12-18)28(23(19)27-17-20)33(29,30)21-13-9-6-10-14-21;29-25(30)22-13-7-12-21(27-22)19-14-18-15-23(17-8-3-1-4-9-17)28(24(18)26-16-19)33(31,32)20-10-5-2-6-11-20;20-16-11-15-12-18(14-7-3-1-4-8-14)22(19(15)21-13-16)25(23,24)17-9-5-2-6-10-17;23-19(24)16-8-4-7-15(21-16)14-9-13-10-17(22-18(13)20-11-14)12-5-2-1-3-6-12;1-11-7(10)5-3-2-4-6(8)9-5/h2-17H,1H3;5-17H,1-4H3;1-16H,(H,29,30);1-13H;1-11H,(H,20,22)(H,23,24);2-4H,1H3
• InChIKey: LMEOFUARWDENNB-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 433.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.04
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid (CID 159391646) is 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid is CC1(C)OB(c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)OC1(C)C.COC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.COC(=O)c1cccc(Br)n1.O=C(O)c1cccc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)n1.O=C(O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2cc(Br)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid?

The InChIKey is LMEOFUARWDENNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S.C25H25BN2O4S.C25H17N3O4S.C19H13BrN2O2S.C19H13N3O2.C7H6BrNO2/c1-33-26(30)23-14-8-13-22(28-23)20-15-19-16-24(18-9-4-2-5-10-18)29(25(19)27-17-20)34(31,32)21-11-6-3-7-12-21;1-24(2)25(3,4)32-26(31-24)20-15-19-16-22(18-11-7-5-8-12-18)28(23(19)27-17-20)33(29,30)21-13-9-6-10-14-21;29-25(30)22-13-7-12-21(27-22)19-14-18-15-23(17-8-3-1-4-9-17)28(24(18)26-16-19)33(31,32)20-10-5-2-6-11-20;20-16-11-15-12-18(14-7-3-1-4-8-14)22(19(15)21-13-16)25(23,24)17-9-5-2-6-10-17;23-19(24)16-8-4-7-15(21-16)14-9-13-10-17(22-18(13)20-11-14)12-5-2-1-3-6-12;1-11-7(10)5-3-2-4-6(8)9-5/h2-17H,1H3;5-17H,1-4H3;1-16H,(H,29,30);1-13H;1-11H,(H,20,22)(H,23,24);2-4H,1H3.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid?

1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid has a molecular weight of 2330.04 g/mol, XLogP of 24.05, 21 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-2-phenylpyrrolo[2,3-b]pyridine;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;1-(benzenesulfonyl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 6-bromopyridine-2-carboxylate;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159391646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).