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

C26H27N3O3 — CID 118059458

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

methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059458) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 118059458
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(CC3CCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C26H27N3O3/c1-16-24(17(2)32-28-16)21-12-23-25(27-13-21)22(15-29(23)14-18-6-4-5-7-18)19-8-10-20(11-9-19)26(30)31-3/h8-13,15,18H,4-7,14H2,1-3H3
• InChIKey: LRROTZOIGNXGCP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059458) is methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

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

The canonical SMILES for methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(CC3CCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.

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

The InChIKey is LRROTZOIGNXGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-24(17(2)32-28-16)21-12-23-25(27-13-21)22(15-29(23)14-18-6-4-5-7-18)19-8-10-20(11-9-19)26(30)31-3/h8-13,15,18H,4-7,14H2,1-3H3.

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

methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).