ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate

C23H22BrN3O3 — CID 10027619

IUPACethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1
InChIInChI=1S/C23H22BrN3O3/c1-4-29-23(28)21-13(2)26-14(3)27(21)12-15-9-10-19-17(11-15)20(24)22(30-19)16-7-5-6-8-18(16)25/h5-11H,4,12,25H2,1-3H3
InChIKeyKSWSWBSVKLPRIA-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.48
Rot. Bonds5

About ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate

ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate (PubChem CID 10027619) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
PubChem CID10027619
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Nameethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1
InChIInChI=1S/C23H22BrN3O3/c1-4-29-23(28)21-13(2)26-14(3)27(21)12-15-9-10-19-17(11-15)20(24)22(30-19)16-7-5-6-8-18(16)25/h5-11H,4,12,25H2,1-3H3
InChIKeyKSWSWBSVKLPRIA-UHFFFAOYSA-N
XLogP5.48
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
CID 19022756
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile
CID 10766509
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
CID 67893010
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
CID 70985233
5-amino-3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N-ethyl-2-propylimidazole-4-carboxamide
CID 67892987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate (CID 10027619) is ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(C)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1.
What is the InChIKey of ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate?
The InChIKey is KSWSWBSVKLPRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-4-29-23(28)21-13(2)26-14(3)27(21)12-15-9-10-19-17(11-15)20(24)22(30-19)16-7-5-6-8-18(16)25/h5-11H,4,12,25H2,1-3H3.
What are the key properties of ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate?
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 10027619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).