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

C25H26FN3O2 — CID 146486195

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=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
InChIKeyFTBAJKUDGAOZAC-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.24
Rot. Bonds5

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 Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
PubChem CID146486195
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=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
InChIKeyFTBAJKUDGAOZAC-UHFFFAOYSA-N
XLogP5.24
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).