Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C₂₈H₂₅N₃O₄ — CID 118059521

About Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059521) has the molecular formula C₂₈H₂₅N₃O₄ and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 118059521
• Molecular Formula: C₂₈H₂₅N₃O₄
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(Cc3ccccc3OC)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C28H25N3O4/c1-17-26(18(2)35-30-17)22-13-24-27(29-14-22)23(19-9-11-20(12-10-19)28(32)34-4)16-31(24)15-21-7-5-6-8-25(21)33-3/h5-14,16H,15H2,1-4H3
• InChIKey: SMFHNIWJOGGHJW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059521) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccc3OC)c3cc(-c4c(C)noc4C)cnc23)cc1.

What is the InChIKey of Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is SMFHNIWJOGGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-17-26(18(2)35-30-17)22-13-24-27(29-14-22)23(19-9-11-20(12-10-19)28(32)34-4)16-31(24)15-21-7-5-6-8-25(21)33-3/h5-14,16H,15H2,1-4H3.

What are the key properties of Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 467.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118059521 — identifiers, structure, computed properties (public domain)

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