3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

C25H25FIN3O2 — CID 146486200

IUPAC3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C25H25FIN3O2/c1-25(2,15-31)14-29-21-12-20-22(11-17(21)13-28-29)30(19-5-3-18(26)4-6-19)24(23(20)27)16-7-9-32-10-8-16/h3-6,11-13,15-16H,7-10,14H2,1-2H3
InChIKeyNENSCAHZTQJIMS-UHFFFAOYSA-N
MW545.40 g/mol
LogP5.84
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (PubChem CID 146486200) has the molecular formula C25H25FIN3O2 and a molecular weight of 545.40 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
PubChem CID146486200
Molecular FormulaC25H25FIN3O2
Molecular Weight545.40 g/mol
Exact Mass545.10
IUPAC Name3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C25H25FIN3O2/c1-25(2,15-31)14-29-21-12-20-22(11-17(21)13-28-29)30(19-5-3-18(26)4-6-19)24(23(20)27)16-7-9-32-10-8-16/h3-6,11-13,15-16H,7-10,14H2,1-2H3
InChIKeyNENSCAHZTQJIMS-UHFFFAOYSA-N
XLogP5.84
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (CID 146486200) is 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cn1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The InChIKey is NENSCAHZTQJIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FIN3O2/c1-25(2,15-31)14-29-21-12-20-22(11-17(21)13-28-29)30(19-5-3-18(26)4-6-19)24(23(20)27)16-7-9-32-10-8-16/h3-6,11-13,15-16H,7-10,14H2,1-2H3.
What are the key properties of 3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
3-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal has a molecular weight of 545.40 g/mol, XLogP of 5.84, 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)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 146486200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).