2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

C21H15N5O2 — CID 86634457

About 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (PubChem CID 86634457) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
• PubChem CID: 86634457
• Molecular Formula: C21H15N5O2
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.12
• IUPAC Name: 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
• SMILES: [N-]=[N+]=NCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
• InChI: InChI=1S/C21H15N5O2/c22-26-25-11-16-8-14(6-7-17(16)21(27)28)19-12-24-20-18(19)9-15(10-23-20)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,23,24)(H,27,28)
• InChIKey: YJHAYOHXCZPCQG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?

The IUPAC name of 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid (CID 86634457) is 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid.

What is the SMILES notation for 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?

The canonical SMILES for 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is [N-]=[N+]=NCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O.

What is the InChIKey of 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?

The InChIKey is YJHAYOHXCZPCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-26-25-11-16-8-14(6-7-17(16)21(27)28)19-12-24-20-18(19)9-15(10-23-20)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,23,24)(H,27,28).

What are the key properties of 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid?

2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid has a molecular weight of 369.38 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azidomethyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 86634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).