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

C21H19ClN2O3 — CID 21383173

IUPAC3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c22-16-8-6-15(7-9-16)19-12-10-18(11-13-21(26)27)24(19)14-20(25)23-17-4-2-1-3-5-17/h1-10,12H,11,13-14H2,(H,23,25)(H,26,27)
InChIKeyCBHQLCABGPPLCT-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.46
Rot. Bonds7

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

3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 21383173) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID21383173
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)Nc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c22-16-8-6-15(7-9-16)19-12-10-18(11-13-21(26)27)24(19)14-20(25)23-17-4-2-1-3-5-17/h1-10,12H,11,13-14H2,(H,23,25)(H,26,27)
InChIKeyCBHQLCABGPPLCT-UHFFFAOYSA-N
XLogP4.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (CID 21383173) is 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)Nc1ccccc1.
What is the InChIKey of 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is CBHQLCABGPPLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-16-8-6-15(7-9-16)19-12-10-18(11-13-21(26)27)24(19)14-20(25)23-17-4-2-1-3-5-17/h1-10,12H,11,13-14H2,(H,23,25)(H,26,27).
What are the key properties of 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 382.85 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-anilino-2-oxoethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 21383173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).