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

C20H18BrNO3 — CID 1245518

IUPAC3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24)
InChIKeyGCBFIGSJIVQLGN-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.93
Rot. Bonds6

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

3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1245518) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1245518
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24)
InChIKeyGCBFIGSJIVQLGN-UHFFFAOYSA-N
XLogP4.93
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)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-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1245518) is 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is GCBFIGSJIVQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24).
What are the key properties of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 400.27 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1245518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).