4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid

C21H18N2O2 — CID 11198294

IUPAC4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H18N2O2/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,24,25)
InChIKeyNOCUEAHMDXYTOU-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.49
Rot. Bonds4

About 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid

4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid (PubChem CID 11198294) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
PubChem CID11198294
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H18N2O2/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,24,25)
InChIKeyNOCUEAHMDXYTOU-UHFFFAOYSA-N
XLogP4.49
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid 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 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid (CID 11198294) is 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is NOCUEAHMDXYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-3-18-17(13-22)19(20(21(24)25)23(18)2)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,24,25).
What are the key properties of 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 11198294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).