ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate

C21H25NO5 — CID 123350306

IUPACethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)Cc1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-26-18(24)12-11-16-19(14(3)22-20(16)21(25)27-5-2)17(23)13-15-9-7-6-8-10-15/h6-10,22H,4-5,11-13H2,1-3H3
InChIKeyVYBADLVTPUYZLA-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.42
Rot. Bonds9

About ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate

ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate (PubChem CID 123350306) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
PubChem CID123350306
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)Cc1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-26-18(24)12-11-16-19(14(3)22-20(16)21(25)27-5-2)17(23)13-15-9-7-6-8-10-15/h6-10,22H,4-5,11-13H2,1-3H3
InChIKeyVYBADLVTPUYZLA-UHFFFAOYSA-N
XLogP3.42
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
ethyl 2-phenylacetate
CID 7590
ethyl 3-phenylpropanoate;propanal
CID 90891703
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10556810
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
CID 616623
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate (CID 123350306) is ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The InChIKey is VYBADLVTPUYZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-26-18(24)12-11-16-19(14(3)22-20(16)21(25)27-5-2)17(23)13-15-9-7-6-8-10-15/h6-10,22H,4-5,11-13H2,1-3H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 123350306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).