5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C23H24FN3O3S — CID 146522078

IUPAC5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H24FN3O3S/c1-31(28,29)11-8-19-20-13-21-16(14-25-26-21)12-22(20)27(18-4-2-17(24)3-5-18)23(19)15-6-9-30-10-7-15/h2-5,12-15H,6-11H2,1H3,(H,25,26)
InChIKeyZHZQJXSLIQWJKW-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.13
Rot. Bonds5

About 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 146522078) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID146522078
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H24FN3O3S/c1-31(28,29)11-8-19-20-13-21-16(14-25-26-21)12-22(20)27(18-4-2-17(24)3-5-18)23(19)15-6-9-30-10-7-15/h2-5,12-15H,6-11H2,1H3,(H,25,26)
InChIKeyZHZQJXSLIQWJKW-UHFFFAOYSA-N
XLogP4.13
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 146522078) is 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is CS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is ZHZQJXSLIQWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-31(28,29)11-8-19-20-13-21-16(14-25-26-21)12-22(20)27(18-4-2-17(24)3-5-18)23(19)15-6-9-30-10-7-15/h2-5,12-15H,6-11H2,1H3,(H,25,26).
What are the key properties of 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 441.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146522078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).