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

C28H22N4O3 — CID 118059790

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

methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059790) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 118059790
• Molecular Formula: C28H22N4O3
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.17
• IUPAC Name: methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(Cc3ccccc3C#N)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C28H22N4O3/c1-17-26(18(2)35-31-17)23-12-25-27(30-14-23)24(19-8-10-20(11-9-19)28(33)34-3)16-32(25)15-22-7-5-4-6-21(22)13-29/h4-12,14,16H,15H2,1-3H3
• InChIKey: VXGDFQMSNSLDDJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.68
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-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059790) is methyl 4-[1-[(2-cyanophenyl)methyl]-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-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccc3C#N)c3cc(-c4c(C)noc4C)cnc23)cc1.

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

The InChIKey is VXGDFQMSNSLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-17-26(18(2)35-31-17)23-12-25-27(30-14-23)24(19-8-10-20(11-9-19)28(33)34-3)16-32(25)15-22-7-5-4-6-21(22)13-29/h4-12,14,16H,15H2,1-3H3.

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

methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 462.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).