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

C29H23F4N3O3 — CID 155285093

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C29H23F4N3O3/c1-28(2,3)27(38)36-22-14-21-23(13-18(22)15-34-36)35(20-11-9-19(30)10-12-20)25(29(31,32)33)24(21)16-5-7-17(8-6-16)26(37)39-4/h5-15H,1-4H3
InChIKeyZWGLGVIIOQDWIQ-UHFFFAOYSA-N
MW537.51 g/mol
LogP7.28
Rot. Bonds3

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285093) has the molecular formula C29H23F4N3O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285093
Molecular FormulaC29H23F4N3O3
Molecular Weight537.51 g/mol
Exact Mass537.17
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C29H23F4N3O3/c1-28(2,3)27(38)36-22-14-21-23(13-18(22)15-34-36)35(20-11-9-19(30)10-12-20)25(29(31,32)33)24(21)16-5-7-17(8-6-16)26(37)39-4/h5-15H,1-4H3
InChIKeyZWGLGVIIOQDWIQ-UHFFFAOYSA-N
XLogP7.28
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 146001223
CID 146001223
Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
CID 145999743
CID 145999743
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
1-(4-Carbamoyl-2-methylphenyl)-2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]indole-6-carboxylic acid
CID 177935074
Ethyl 1-(4-fluorobenzyl)-3-(1-propyl-1h-indol-3-yl)-1h-pyrazole-5-carboxylate
CID 129825047
Methyl 3-[[1-(4-fluorophenyl)indazol-5-yl]carbamoyl]benzoate
CID 22479838
4-[[1-(2-Fluorophenyl)indazol-5-yl]-methylcarbamoyl]benzoic acid
CID 22480049
Methyl 4-[[3-(2-fluorophenyl)-1-(2-methoxyethoxymethyl)indazol-5-yl]-methylcarbamoyl]benzoate
CID 22480312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285093) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C(F)(F)F)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-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is ZWGLGVIIOQDWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O3/c1-28(2,3)27(38)36-22-14-21-23(13-18(22)15-34-36)35(20-11-9-19(30)10-12-20)25(29(31,32)33)24(21)16-5-7-17(8-6-16)26(37)39-4/h5-15H,1-4H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 537.51 g/mol, XLogP of 7.28, 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)-6-(trifluoromethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).