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

C24H18FN3O4S — CID 155318223

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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Related Compounds

CID 146486232
CID 146486232
CID 146522134
CID 146522134
CID 155284957
CID 155284957
CID 155284958
CID 155284958
CID 155284980
CID 155284980
CID 155284982
CID 155284982
CID 155284999
CID 155284999
CID 155285003
CID 155285003
CID 155285024
CID 155285024
CID 155285046
CID 155285046
CID 155285051
CID 155285051
CID 155285063
CID 155285063

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).