[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid

C27H23BBrN3O5 — CID 90734897

About [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid

[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid (PubChem CID 90734897) has the molecular formula C27H23BBrN3O5 and a molecular weight of 560.21 g/mol. Its IUPAC name is [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid.

Molecular Properties

• Compound Name: [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid
• PubChem CID: 90734897
• Molecular Formula: C27H23BBrN3O5
• Molecular Weight: 560.21 g/mol
• Exact Mass: 559.09
• IUPAC Name: [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid
• SMILES: COc1ccc(COc2ccc(B(O)Oc3ccc(-c4c[nH]c5ncc(Br)cc45)cn3)cc2OC)cc1
• InChI: InChI=1S/C27H23BBrN3O5/c1-34-21-7-3-17(4-8-21)16-36-24-9-6-19(11-25(24)35-2)28(33)37-26-10-5-18(13-30-26)23-15-32-27-22(23)12-20(29)14-31-27/h3-15,33H,16H2,1-2H3,(H,31,32)
• InChIKey: ASDCUUBJVJLPIF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.21
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid?

The IUPAC name of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid (CID 90734897) is [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid.

What is the SMILES notation for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid?

The canonical SMILES for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid is COc1ccc(COc2ccc(B(O)Oc3ccc(-c4c[nH]c5ncc(Br)cc45)cn3)cc2OC)cc1.

What is the InChIKey of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid?

The InChIKey is ASDCUUBJVJLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BBrN3O5/c1-34-21-7-3-17(4-8-21)16-36-24-9-6-19(11-25(24)35-2)28(33)37-26-10-5-18(13-30-26)23-15-32-27-22(23)12-20(29)14-31-27/h3-15,33H,16H2,1-2H3,(H,31,32).

What are the key properties of [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid?

[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid has a molecular weight of 560.21 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]borinic acid is sourced from PubChem (CID 90734897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).