ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

C21H20BrN3O3 — CID 17005883

IUPACethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21
InChIInChI=1S/C21H20BrN3O3/c1-2-28-20(27)13-25-18-9-4-3-8-17(18)23-21(25)14-10-19(26)24(12-14)16-7-5-6-15(22)11-16/h3-9,11,14H,2,10,12-13H2,1H3
InChIKeyZMLVHDKPWZEYES-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (PubChem CID 17005883) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
PubChem CID17005883
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Nameethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21
InChIInChI=1S/C21H20BrN3O3/c1-2-28-20(27)13-25-18-9-4-3-8-17(18)23-21(25)14-10-19(26)24(12-14)16-7-5-6-15(22)11-16/h3-9,11,14H,2,10,12-13H2,1H3
InChIKeyZMLVHDKPWZEYES-UHFFFAOYSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40773738
1-(3-bromophenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242612
2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 19242638
1-(3-bromophenyl)-4-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242654
ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40841172
1-(3-bromophenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242606
propan-2-yl 2-[2-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 17004109
N,N-diethyl-2-[2-[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 42387118
1-(3-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242591
N-benzyl-2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-cyclohexylacetamide
CID 19242643
2-[2-[1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 17004782
ethyl 2-[2-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40698686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (CID 17005883) is ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(C2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The InChIKey is ZMLVHDKPWZEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-2-28-20(27)13-25-18-9-4-3-8-17(18)23-21(25)14-10-19(26)24(12-14)16-7-5-6-15(22)11-16/h3-9,11,14H,2,10,12-13H2,1H3.
What are the key properties of ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate has a molecular weight of 442.31 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 17005883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).