3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid

C22H21ClN2O4 — CID 2981794

IUPAC3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H21ClN2O4/c1-29-19-4-2-3-17(13-19)24-21(26)14-25-18(10-12-22(27)28)9-11-20(25)15-5-7-16(23)8-6-15/h2-9,11,13H,10,12,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyFWYRSFZERXAJHX-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.47
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid (PubChem CID 2981794) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
PubChem CID2981794
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
SMILESCOc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H21ClN2O4/c1-29-19-4-2-3-17(13-19)24-21(26)14-25-18(10-12-22(27)28)9-11-20(25)15-5-7-16(23)8-6-15/h2-9,11,13H,10,12,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyFWYRSFZERXAJHX-UHFFFAOYSA-N
XLogP4.47
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic 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 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid (CID 2981794) is 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid is COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is FWYRSFZERXAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-29-19-4-2-3-17(13-19)24-21(26)14-25-18(10-12-22(27)28)9-11-20(25)15-5-7-16(23)8-6-15/h2-9,11,13H,10,12,14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid has a molecular weight of 412.87 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2981794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).