methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate

C29H26FN3O5S — CID 155284958

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C29H26FN3O5S/c1-29(2,3)28(35)33-23-15-22-24(14-19(23)16-31-33)32(21-12-10-20(30)11-13-21)26(39(5,36)37)25(22)17-6-8-18(9-7-17)27(34)38-4/h6-16H,1-5H3
InChIKeyCZZMHUWGQGOSTQ-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.66
Rot. Bonds4

About methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155284958) has the molecular formula C29H26FN3O5S and a molecular weight of 547.61 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155284958
Molecular FormulaC29H26FN3O5S
Molecular Weight547.61 g/mol
Exact Mass547.16
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C29H26FN3O5S/c1-29(2,3)28(35)33-23-15-22-24(14-19(23)16-31-33)32(21-12-10-20(30)11-13-21)26(39(5,36)37)25(22)17-6-8-18(9-7-17)27(34)38-4/h6-16H,1-5H3
InChIKeyCZZMHUWGQGOSTQ-UHFFFAOYSA-N
XLogP5.66
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155284958) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(S(C)(=O)=O)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.
What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is CZZMHUWGQGOSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5S/c1-29(2,3)28(35)33-23-15-22-24(14-19(23)16-31-33)32(21-12-10-20(30)11-13-21)26(39(5,36)37)25(22)17-6-8-18(9-7-17)27(34)38-4/h6-16H,1-5H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 547.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-methylsulfonylpyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155284958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).