ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C17H19ClN2O3 — CID 4168784

IUPACethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)c(C)n1C
InChIInChI=1S/C17H19ClN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-7-12(18)9-13/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyUWACYEKIHZJYKU-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.72
Rot. Bonds4

About ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 4168784) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID4168784
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)c(C)n1C
InChIInChI=1S/C17H19ClN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-7-12(18)9-13/h6-9H,5H2,1-4H3,(H,19,21)
InChIKeyUWACYEKIHZJYKU-UHFFFAOYSA-N
XLogP3.72
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016
ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 12848010
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43953993
N-(3-chlorophenyl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691306
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl 3-(3-chloroanilino)benzoate
CID 82535753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 4168784) is ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is UWACYEKIHZJYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-5-23-17(22)15-10(2)14(11(3)20(15)4)16(21)19-13-8-6-7-12(18)9-13/h6-9H,5H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 4168784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).