5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)

C102H122B2Br4N12O14 — CID 162161274

About 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)

5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine) (PubChem CID 162161274) has the molecular formula C102H122B2Br4N12O14 and a molecular weight of 2081.41 g/mol. Its IUPAC name is 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine).

Molecular Properties

• Compound Name: 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)
• PubChem CID: 162161274
• Molecular Formula: C102H122B2Br4N12O14
• Molecular Weight: 2081.41 g/mol
• Exact Mass: 2076.61
• IUPAC Name: 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)
• SMILES: Brc1cnc2[nH]c(-c3ccccc3)cc2c1.CC(C)(C)OC(=O)CC1CCN(C(=O)c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)CC1CCN(C(=O)c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)CC1CCNCC1.CC1(C)OB(c2cnc3[nH]c(-c4ccccc4)cc3c2)OC1(C)C.CC1(C)OB(c2cnc3[nH]c(-c4ccccc4)cc3c2)OC1(C)C.O=C(O)c1cccc(Br)n1
• InChI: InChI=1S/2C19H21BN2O2.2C17H23BrN2O3.C13H9BrN2.C11H21NO2.C6H4BrNO2/c2*1-18(2)19(3,4)24-20(23-18)15-10-14-11-16(22-17(14)21-12-15)13-8-6-5-7-9-13;2*1-17(2,3)23-15(21)11-12-7-9-20(10-8-12)16(22)13-5-4-6-14(18)19-13;14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;7-5-3-1-2-4(8-5)6(9)10/h2*5-12H,1-4H3,(H,21,22);2*4-6,12H,7-11H2,1-3H3;1-8H,(H,15,16);9,12H,4-8H2,1-3H3;1-3H,(H,9,10)
• InChIKey: ZMNBHBRZQVCADO-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 330.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.41
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)?

The IUPAC name of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine) (CID 162161274) is 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine).

What is the SMILES notation for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)?

The canonical SMILES for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine) is Brc1cnc2[nH]c(-c3ccccc3)cc2c1.CC(C)(C)OC(=O)CC1CCN(C(=O)c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)CC1CCN(C(=O)c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)CC1CCNCC1.CC1(C)OB(c2cnc3[nH]c(-c4ccccc4)cc3c2)OC1(C)C.CC1(C)OB(c2cnc3[nH]c(-c4ccccc4)cc3c2)OC1(C)C.O=C(O)c1cccc(Br)n1.

What is the InChIKey of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)?

The InChIKey is ZMNBHBRZQVCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21BN2O2.2C17H23BrN2O3.C13H9BrN2.C11H21NO2.C6H4BrNO2/c2*1-18(2)19(3,4)24-20(23-18)15-10-14-11-16(22-17(14)21-12-15)13-8-6-5-7-9-13;2*1-17(2,3)23-15(21)11-12-7-9-20(10-8-12)16(22)13-5-4-6-14(18)19-13;14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;7-5-3-1-2-4(8-5)6(9)10/h2*5-12H,1-4H3,(H,21,22);2*4-6,12H,7-11H2,1-3H3;1-8H,(H,15,16);9,12H,4-8H2,1-3H3;1-3H,(H,9,10).

What are the key properties of 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine)?

5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine) has a molecular weight of 2081.41 g/mol, XLogP of 21.17, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid;bis(tert-butyl 2-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]acetate);tert-butyl 2-piperidin-4-ylacetate;bis(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine) is sourced from PubChem (CID 162161274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).