ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C19H23ClN2O3 — CID 7117196

IUPACethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccccc2Cl)c(C)n1CC
InChIInChI=1S/C19H23ClN2O3/c1-5-22-13(4)16(12(3)17(22)19(24)25-6-2)18(23)21-11-14-9-7-8-10-15(14)20/h7-10H,5-6,11H2,1-4H3,(H,21,23)
InChIKeyVNRIWFNRLPTOFL-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.88
Rot. Bonds6

About ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 7117196) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID7117196
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nameethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccccc2Cl)c(C)n1CC
InChIInChI=1S/C19H23ClN2O3/c1-5-22-13(4)16(12(3)17(22)19(24)25-6-2)18(23)21-11-14-9-7-8-10-15(14)20/h7-10H,5-6,11H2,1-4H3,(H,21,23)
InChIKeyVNRIWFNRLPTOFL-UHFFFAOYSA-N
XLogP3.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 7117196) is ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccccc2Cl)c(C)n1CC.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is VNRIWFNRLPTOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-5-22-13(4)16(12(3)17(22)19(24)25-6-2)18(23)21-11-14-9-7-8-10-15(14)20/h7-10H,5-6,11H2,1-4H3,(H,21,23).
What are the key properties of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 7117196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).