3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

C25H26FN3O2 — CID 146486195

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (PubChem CID 146486195) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
• PubChem CID: 146486195
• Molecular Formula: C25H26FN3O2
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.20
• IUPAC Name: 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
• SMILES: CC(C)(C=O)Cn1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C25H26FN3O2/c1-25(2,16-30)15-28-22-11-18-12-23(17-7-9-31-10-8-17)29(21-5-3-20(26)4-6-21)24(18)13-19(22)14-27-28/h3-6,11-14,16-17H,7-10,15H2,1-2H3
• InChIKey: FTBAJKUDGAOZAC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?

The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (CID 146486195) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?

The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cn1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21.

What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?

The InChIKey is FTBAJKUDGAOZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2,16-30)15-28-22-11-18-12-23(17-7-9-31-10-8-17)29(21-5-3-20(26)4-6-21)24(18)13-19(22)14-27-28/h3-6,11-14,16-17H,7-10,15H2,1-2H3.

What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal has a molecular weight of 419.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 146486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).