ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate

C22H18ClN3O3 — CID 177440718

IUPACethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1C(C#N)C(N)=O
InChIInChI=1S/C22H18ClN3O3/c1-2-29-22(28)18-13-26(16-10-8-15(23)9-11-16)20(14-6-4-3-5-7-14)19(18)17(12-24)21(25)27/h3-11,13,17H,2H2,1H3,(H2,25,27)
InChIKeyUYZYISSJQVJGJF-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.07
Rot. Bonds6

About ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate

ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 177440718) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate
PubChem CID177440718
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Nameethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1C(C#N)C(N)=O
InChIInChI=1S/C22H18ClN3O3/c1-2-29-22(28)18-13-26(16-10-8-15(23)9-11-16)20(14-6-4-3-5-7-14)19(18)17(12-24)21(25)27/h3-11,13,17H,2H2,1H3,(H2,25,27)
InChIKeyUYZYISSJQVJGJF-UHFFFAOYSA-N
XLogP4.07
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate (CID 177440718) is ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1C(C#N)C(N)=O.
What is the InChIKey of ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is UYZYISSJQVJGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-2-29-22(28)18-13-26(16-10-8-15(23)9-11-16)20(14-6-4-3-5-7-14)19(18)17(12-24)21(25)27/h3-11,13,17H,2H2,1H3,(H2,25,27).
What are the key properties of ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate?
ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-1-cyano-2-oxoethyl)-1-(4-chlorophenyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 177440718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).