ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H19ClN2O3 — CID 3245104

IUPACethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-5-7-13(18)8-6-12/h5-8,20H,4,9H2,1-3H3,(H,19,21)
InChIKeyYMWYDCSKTZGOOU-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3245104) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3245104
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-5-7-13(18)8-6-12/h5-8,20H,4,9H2,1-3H3,(H,19,21)
InChIKeyYMWYDCSKTZGOOU-UHFFFAOYSA-N
XLogP3.39
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5308884
ethyl 4-(cyclohexylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5309771
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
ethyl 5-[2-[2-[(2,4-dichlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2392023
ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2417851
ethyl 3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrole-2-carboxylate
CID 2496691
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3245104) is ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YMWYDCSKTZGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-5-7-13(18)8-6-12/h5-8,20H,4,9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3245104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).