3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid

C16H16BrNO4 — CID 1312632

IUPAC3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CCC(=O)O
InChIInChI=1S/C16H16BrNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)
InChIKeyMCFIWWZBEUXLJM-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.41
Rot. Bonds7

About 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid

3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid (PubChem CID 1312632) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid
PubChem CID1312632
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CCC(=O)O
InChIInChI=1S/C16H16BrNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)
InChIKeyMCFIWWZBEUXLJM-UHFFFAOYSA-N
XLogP3.41
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)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-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid (CID 1312632) is 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CCC(=O)O.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid?
The InChIKey is MCFIWWZBEUXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid has a molecular weight of 366.21 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(2-carboxyethyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1312632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).