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

C28H23BrFN3O3 — CID 155285090

IUPACmethyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C28H23BrFN3O3/c1-28(2,3)27(35)33-22-14-21-23(13-18(22)15-31-33)32(20-11-9-19(30)10-12-20)25(29)24(21)16-5-7-17(8-6-16)26(34)36-4/h5-15H,1-4H3
InChIKeyZOMVFWANHJTKBF-UHFFFAOYSA-N
MW548.41 g/mol
LogP7.02
Rot. Bonds3

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

methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285090) has the molecular formula C28H23BrFN3O3 and a molecular weight of 548.41 g/mol. Its IUPAC name is methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285090
Molecular FormulaC28H23BrFN3O3
Molecular Weight548.41 g/mol
Exact Mass547.09
IUPAC Namemethyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C28H23BrFN3O3/c1-28(2,3)27(35)33-22-14-21-23(13-18(22)15-31-33)32(20-11-9-19(30)10-12-20)25(29)24(21)16-5-7-17(8-6-16)26(34)36-4/h5-15H,1-4H3
InChIKeyZOMVFWANHJTKBF-UHFFFAOYSA-N
XLogP7.02
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285024
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155640257
3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285152
1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155383930
[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
CID 175951405
1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155285122
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155285199
1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155318083
4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
CID 175593198
methyl 4-[3-bromo-1-(4-fluorophenyl)pyrazol-5-yl]benzoate
CID 54763253
5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid
CID 175358430
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155640255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285090) is methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(Br)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.
What is the InChIKey of methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is ZOMVFWANHJTKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O3/c1-28(2,3)27(35)33-22-14-21-23(13-18(22)15-31-33)32(20-11-9-19(30)10-12-20)25(29)24(21)16-5-7-17(8-6-16)26(34)36-4/h5-15H,1-4H3.
What are the key properties of methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 548.41 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).