methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

C13H13NO2 — CID 910657

IUPACmethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C13H13NO2/c1-9-12(13(15)16-2)11(8-14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3
InChIKeyOCIWPTHNKMNUIK-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 910657) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID910657
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c[nH]c1C
InChIInChI=1S/C13H13NO2/c1-9-12(13(15)16-2)11(8-14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3
InChIKeyOCIWPTHNKMNUIK-UHFFFAOYSA-N
XLogP2.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 2-methyl-4-phenyl-1H-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 910657) is methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2ccccc2)c[nH]c1C.
What is the InChIKey of methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is OCIWPTHNKMNUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-12(13(15)16-2)11(8-14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3.
What are the key properties of methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 910657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).