4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C32H25N5O — CID 159007785

About 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 159007785) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 159007785
• Molecular Formula: C32H25N5O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.21
• IUPAC Name: 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: C#Cc1ccccc1-c1cn(C(C)(c2ccccn2)c2ccccn2)c2cc(-c3c(C)noc3C)cnc12
• InChI: InChI=1S/C32H25N5O/c1-5-23-12-6-7-13-25(23)26-20-37(27-18-24(19-35-31(26)27)30-21(2)36-38-22(30)3)32(4,28-14-8-10-16-33-28)29-15-9-11-17-34-29/h1,6-20H,2-4H3
• InChIKey: JSDCCIORIPIIBS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 159007785) is 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is C#Cc1ccccc1-c1cn(C(C)(c2ccccn2)c2ccccn2)c2cc(-c3c(C)noc3C)cnc12.

What is the InChIKey of 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is JSDCCIORIPIIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c1-5-23-12-6-7-13-25(23)26-20-37(27-18-24(19-35-31(26)27)30-21(2)36-38-22(30)3)32(4,28-14-8-10-16-33-28)29-15-9-11-17-34-29/h1,6-20H,2-4H3.

What are the key properties of 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 495.59 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159007785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).