methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate

C15H17NO2 — CID 94788727

IUPACmethyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccccc2C)c1C
InChIInChI=1S/C15H17NO2/c1-10-7-5-6-8-14(10)16-11(2)9-13(12(16)3)15(17)18-4/h5-9H,1-4H3
InChIKeyYBPLXZRRCYVFFA-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.19
Rot. Bonds2

About methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate

methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate (PubChem CID 94788727) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
PubChem CID94788727
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccccc2C)c1C
InChIInChI=1S/C15H17NO2/c1-10-7-5-6-8-14(10)16-11(2)9-13(12(16)3)15(17)18-4/h5-9H,1-4H3
InChIKeyYBPLXZRRCYVFFA-UHFFFAOYSA-N
XLogP3.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-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

methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[2-(cyclopropylamino)-2-oxoethyl] 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 47003761
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
CID 119347913
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-imidazol-1-ylmethanone
CID 95927975
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
N-ethyl-N-(2-hydroxyethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 78855060
cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678201
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 123307506

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate (CID 94788727) is methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate is COC(=O)c1cc(C)n(-c2ccccc2C)c1C.
What is the InChIKey of methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is YBPLXZRRCYVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-7-5-6-8-14(10)16-11(2)9-13(12(16)3)15(17)18-4/h5-9H,1-4H3.
What are the key properties of methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate?
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 94788727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).