methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate

C15H17NO2 — CID 117223182

IUPACmethyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
SMILESCCn1cc(-c2ccc(C)cc2)cc1C(=O)OC
InChIInChI=1S/C15H17NO2/c1-4-16-10-13(9-14(16)15(17)18-3)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3
InChIKeyYLHUKGKEYDVHPH-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.27
Rot. Bonds3

About methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate

methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate (PubChem CID 117223182) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
PubChem CID117223182
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
SMILESCCn1cc(-c2ccc(C)cc2)cc1C(=O)OC
InChIInChI=1S/C15H17NO2/c1-4-16-10-13(9-14(16)15(17)18-3)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3
InChIKeyYLHUKGKEYDVHPH-UHFFFAOYSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-ethyl-4-(4-methylphenyl)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 methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate (CID 117223182) is methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate is CCn1cc(-c2ccc(C)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate?
The InChIKey is YLHUKGKEYDVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-16-10-13(9-14(16)15(17)18-3)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3.
What are the key properties of methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate?
methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 117223182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).