[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

C₁₆H₁₆BN₃O₃ — CID 155710875

About [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (PubChem CID 155710875) has the molecular formula C₁₆H₁₆BN₃O₃ and a molecular weight of 309.13 g/mol. Its IUPAC name is [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
• PubChem CID: 155710875
• Molecular Formula: C₁₆H₁₆BN₃O₃
• Molecular Weight: 309.13 g/mol
• Exact Mass: 309.13
• IUPAC Name: [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
• SMILES: Cc1cc2nc(C(N)=O)ccc2n1Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C16H16BN3O3/c1-10-8-14-15(7-6-13(19-14)16(18)21)20(10)9-11-2-4-12(5-3-11)17(22)23/h2-8,22-23H,9H2,1H3,(H2,18,21)
• InChIKey: JIQGRJHWYHIPAM-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 101.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.13
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?

The IUPAC name of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (CID 155710875) is [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.

What is the SMILES notation for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?

The canonical SMILES for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is Cc1cc2nc(C(N)=O)ccc2n1Cc1ccc(B(O)O)cc1.

What is the InChIKey of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?

The InChIKey is JIQGRJHWYHIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN3O3/c1-10-8-14-15(7-6-13(19-14)16(18)21)20(10)9-11-2-4-12(5-3-11)17(22)23/h2-8,22-23H,9H2,1H3,(H2,18,21).

What are the key properties of [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?

[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 309.13 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155710875 — identifiers, structure, computed properties (public domain)

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