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

C17H19ClN2O3 — CID 5155388

IUPACethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccc2Cl)c1C
InChIInChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-7-5-6-8-13(12)18/h5-8,20H,4,9H2,1-3H3,(H,19,21)
InChIKeyRURXRFHAYVDKSG-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5155388) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5155388
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccc2Cl)c1C
InChIInChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-7-5-6-8-13(12)18/h5-8,20H,4,9H2,1-3H3,(H,19,21)
InChIKeyRURXRFHAYVDKSG-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-[(2-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5155388) is ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccc2Cl)c1C.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RURXRFHAYVDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-4-23-17(22)15-10(2)14(11(3)20-15)16(21)19-9-12-7-5-6-8-13(12)18/h5-8,20H,4,9H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2-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-[(2-chlorophenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5155388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).