3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate

C21H20NO2- — CID 3270865

IUPAC3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-21(24)14-12-19-11-13-20(18-9-5-2-6-10-18)22(19)16-15-17-7-3-1-4-8-17/h1-11,13H,12,14-16H2,(H,23,24)/p-1
InChIKeyKOXLOYIBXHIAIT-UHFFFAOYSA-M
MW318.40 g/mol
LogP3.08
Rot. Bonds7

About 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate

3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (PubChem CID 3270865) has the molecular formula C21H20NO2- and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
PubChem CID3270865
Molecular FormulaC21H20NO2-
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Name3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C21H21NO2/c23-21(24)14-12-19-11-13-20(18-9-5-2-6-10-18)22(19)16-15-17-7-3-1-4-8-17/h1-11,13H,12,14-16H2,(H,23,24)/p-1
InChIKeyKOXLOYIBXHIAIT-UHFFFAOYSA-M
XLogP3.08
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate 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 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate (CID 3270865) is 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is O=C([O-])CCc1ccc(-c2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
The InChIKey is KOXLOYIBXHIAIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21NO2/c23-21(24)14-12-19-11-13-20(18-9-5-2-6-10-18)22(19)16-15-17-7-3-1-4-8-17/h1-11,13H,12,14-16H2,(H,23,24)/p-1.
What are the key properties of 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate?
3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate has a molecular weight of 318.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 3270865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).