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

C25H25FIN3O2 — CID 146522159

IUPAC1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C25H25FIN3O2/c1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15/h4-7,12-15H,8-11H2,1-3H3
InChIKeyOQDNNULBMUOIMA-UHFFFAOYSA-N
MW545.40 g/mol
LogP6.30
Rot. Bonds2

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

1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 146522159) has the molecular formula C25H25FIN3O2 and a molecular weight of 545.40 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID146522159
Molecular FormulaC25H25FIN3O2
Molecular Weight545.40 g/mol
Exact Mass545.10
IUPAC Name1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C25H25FIN3O2/c1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15/h4-7,12-15H,8-11H2,1-3H3
InChIKeyOQDNNULBMUOIMA-UHFFFAOYSA-N
XLogP6.30
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(3-Aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486194
3-[5-(4-Fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486195
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486198
3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486199
3-[5-(4-Fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486200
Benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486201
5-(4-Fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole
CID 146486206
Benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486215
1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone
CID 146486218
Benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486222
Tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486235
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 146522159) is 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OQDNNULBMUOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FIN3O2/c1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 545.40 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146522159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).