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

C28H24FN3O3 — CID 155285079

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C28H24FN3O3/c1-28(2,3)27(34)32-24-14-22-23(17-5-7-18(8-6-17)26(33)35-4)16-31(21-11-9-20(29)10-12-21)25(22)13-19(24)15-30-32/h5-16H,1-4H3
InChIKeyWLPUFDYLPMKDBD-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.26
Rot. Bonds3

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285079) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285079
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C28H24FN3O3/c1-28(2,3)27(34)32-24-14-22-23(17-5-7-18(8-6-17)26(33)35-4)16-31(21-11-9-20(29)10-12-21)25(22)13-19(24)15-30-32/h5-16H,1-4H3
InChIKeyWLPUFDYLPMKDBD-UHFFFAOYSA-N
XLogP6.26
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285079) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2cn(-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)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is WLPUFDYLPMKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-28(2,3)27(34)32-24-14-22-23(17-5-7-18(8-6-17)26(33)35-4)16-31(21-11-9-20(29)10-12-21)25(22)13-19(24)15-30-32/h5-16H,1-4H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 469.52 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).