5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C50H46BBrF2N8O7 — CID 158476561

About 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 158476561) has the molecular formula C50H46BBrF2N8O7 and a molecular weight of 999.68 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• PubChem CID: 158476561
• Molecular Formula: C50H46BBrF2N8O7
• Molecular Weight: 999.68 g/mol
• Exact Mass: 998.27
• IUPAC Name: 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• SMILES: COc1ccc2[nH]c(-c3ccc(-n4ccnc4)nc3)cc2c1.COc1ccc2[nH]c(-c3ccc(F)nc3)cc2c1.COc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Fc1ccc(Br)cn1
• InChI: InChI=1S/C17H14N4O.C14H18BNO5.C14H11FN2O.C5H3BrFN/c1-22-14-3-4-15-13(8-14)9-16(20-15)12-2-5-17(19-10-12)21-7-6-18-11-21;1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19;1-18-11-3-4-12-10(6-11)7-13(17-12)9-2-5-14(15)16-8-9;6-4-1-2-5(7)8-3-4/h2-11,20H,1H3;5-8,18-19H,1-4H3;2-8,17H,1H3;1-3H
• InChIKey: HGZYUOSULHYSCR-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 187.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.68
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The IUPAC name of 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 158476561) is 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

What is the SMILES notation for 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The canonical SMILES for 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is COc1ccc2[nH]c(-c3ccc(-n4ccnc4)nc3)cc2c1.COc1ccc2[nH]c(-c3ccc(F)nc3)cc2c1.COc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Fc1ccc(Br)cn1.

What is the InChIKey of 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The InChIKey is HGZYUOSULHYSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O.C14H18BNO5.C14H11FN2O.C5H3BrFN/c1-22-14-3-4-15-13(8-14)9-16(20-15)12-2-5-17(19-10-12)21-7-6-18-11-21;1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19;1-18-11-3-4-12-10(6-11)7-13(17-12)9-2-5-14(15)16-8-9;6-4-1-2-5(7)8-3-4/h2-11,20H,1H3;5-8,18-19H,1-4H3;2-8,17H,1H3;1-3H.

What are the key properties of 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 999.68 g/mol, XLogP of 9.90, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoropyridine;2-(6-fluoro-3-pyridinyl)-5-methoxy-1H-indole;2-(6-imidazol-1-yl-3-pyridinyl)-5-methoxy-1H-indole;[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 158476561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).