ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23N3O4 — CID 41420569

IUPACethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)n(CC)c3ccccc32)c1C
InChIInChI=1S/C20H23N3O4/c1-5-22-14-9-7-8-10-15(14)23(20(22)26)11-16(24)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3
InChIKeyVOLHCCBFUOOFGV-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.83
Rot. Bonds6

About ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41420569) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41420569
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)n(CC)c3ccccc32)c1C
InChIInChI=1S/C20H23N3O4/c1-5-22-14-9-7-8-10-15(14)23(20(22)26)11-16(24)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3
InChIKeyVOLHCCBFUOOFGV-UHFFFAOYSA-N
XLogP2.83
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 42316910
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2519642

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41420569) is ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)n(CC)c3ccccc32)c1C.
What is the InChIKey of ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VOLHCCBFUOOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-5-22-14-9-7-8-10-15(14)23(20(22)26)11-16(24)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3.
What are the key properties of ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41420569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).