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

C21H18BrNO3 — CID 2943019

IUPAC3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrNO3/c1-14(24)15-4-8-18(9-5-15)23-19(11-13-21(25)26)10-12-20(23)16-2-6-17(22)7-3-16/h2-10,12H,11,13H2,1H3,(H,25,26)
InChIKeyNMASCUNFMWKUCZ-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.13
Rot. Bonds6

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

3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2943019) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
PubChem CID2943019
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrNO3/c1-14(24)15-4-8-18(9-5-15)23-19(11-13-21(25)26)10-12-20(23)16-2-6-17(22)7-3-16/h2-10,12H,11,13H2,1H3,(H,25,26)
InChIKeyNMASCUNFMWKUCZ-UHFFFAOYSA-N
XLogP5.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid (CID 2943019) is 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid is CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is NMASCUNFMWKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-14(24)15-4-8-18(9-5-15)23-19(11-13-21(25)26)10-12-20(23)16-2-6-17(22)7-3-16/h2-10,12H,11,13H2,1H3,(H,25,26).
What are the key properties of 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 412.28 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2943019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).