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Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

C24H18FN3O4S — CID 155318223

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C24H18FN3O4S/c1-32-24(29)15-5-3-14(4-6-15)22-19-12-20-16(13-26-27-20)11-21(19)28(23(22)33(2,30)31)18-9-7-17(25)8-10-18/h3-13H,1-2H3,(H,26,27)
InChIKeyKIEXNJMZVPJOEL-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.50
Rot. Bonds4

About Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155318223) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound NameMethyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155318223
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Namemethyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C24H18FN3O4S/c1-32-24(29)15-5-3-14(4-6-15)22-19-12-20-16(13-26-27-20)11-21(19)28(23(22)33(2,30)31)18-9-7-17(25)8-10-18/h3-13H,1-2H3,(H,26,27)
InChIKeyKIEXNJMZVPJOEL-UHFFFAOYSA-N
XLogP4.50
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155318223) is methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is KIEXNJMZVPJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-32-24(29)15-5-3-14(4-6-15)22-19-12-20-16(13-26-27-20)11-21(19)28(23(22)33(2,30)31)18-9-7-17(25)8-10-18/h3-13H,1-2H3,(H,26,27).
What are the key properties of Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 463.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[5-(4-fluorophenyl)-6-methylsulfonyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155318223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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