[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid

C₁₄H₁₃BN₂O₂ — CID 155710915

About [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid

[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid (PubChem CID 155710915) has the molecular formula C₁₄H₁₃BN₂O₂ and a molecular weight of 252.08 g/mol. Its IUPAC name is [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
• PubChem CID: 155710915
• Molecular Formula: C₁₄H₁₃BN₂O₂
• Molecular Weight: 252.08 g/mol
• Exact Mass: 252.11
• IUPAC Name: [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
• SMILES: OB(O)c1ccc(Cn2ccc3ncccc32)cc1
• InChI: InChI=1S/C14H13BN2O2/c18-15(19)12-5-3-11(4-6-12)10-17-9-7-13-14(17)2-1-8-16-13/h1-9,18-19H,10H2
• InChIKey: GUSRASPPPYMUAQ-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 58.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.08
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?

The IUPAC name of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid (CID 155710915) is [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid.

What is the SMILES notation for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?

The canonical SMILES for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid is OB(O)c1ccc(Cn2ccc3ncccc32)cc1.

What is the InChIKey of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?

The InChIKey is GUSRASPPPYMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2/c18-15(19)12-5-3-11(4-6-12)10-17-9-7-13-14(17)2-1-8-16-13/h1-9,18-19H,10H2.

What are the key properties of [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid?

[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid has a molecular weight of 252.08 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 155710915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155710915 — identifiers, structure, computed properties (public domain)

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