ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate

C21H21NO2 — CID 54012638

IUPACethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate
SMILESCCOC(=O)CC1=C(c2ccccc2)C(C)(c2ccccc2)N=C1
InChIInChI=1S/C21H21NO2/c1-3-24-19(23)14-17-15-22-21(2,18-12-8-5-9-13-18)20(17)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3
InChIKeyKTLCEBCJVNETPT-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.39
Rot. Bonds5

About ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate

ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate (PubChem CID 54012638) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate
PubChem CID54012638
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate
SMILESCCOC(=O)CC1=C(c2ccccc2)C(C)(c2ccccc2)N=C1
InChIInChI=1S/C21H21NO2/c1-3-24-19(23)14-17-15-22-21(2,18-12-8-5-9-13-18)20(17)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3
InChIKeyKTLCEBCJVNETPT-UHFFFAOYSA-N
XLogP4.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate 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 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate (CID 54012638) is ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate is CCOC(=O)CC1=C(c2ccccc2)C(C)(c2ccccc2)N=C1.
What is the InChIKey of ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate?
The InChIKey is KTLCEBCJVNETPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-24-19(23)14-17-15-22-21(2,18-12-8-5-9-13-18)20(17)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate?
ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate has a molecular weight of 319.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-4,5-diphenylpyrrol-3-yl)acetate is sourced from PubChem (CID 54012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).