3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid

C20H18FNO4S — CID 10524261

IUPAC3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO4S/c1-27(25,26)18-10-2-14(3-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-4-15(21)5-7-16/h2-8,10-12H,9,13H2,1H3,(H,23,24)
InChIKeyYCLOTKFQHKQHJM-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.70
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 10524261) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID10524261
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO4S/c1-27(25,26)18-10-2-14(3-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-4-15(21)5-7-16/h2-8,10-12H,9,13H2,1H3,(H,23,24)
InChIKeyYCLOTKFQHKQHJM-UHFFFAOYSA-N
XLogP3.70
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 2236830
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803049
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 70246798
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)imidazol-2-one
CID 139782261

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid (CID 10524261) is 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid is CS(=O)(=O)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is YCLOTKFQHKQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-27(25,26)18-10-2-14(3-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-4-15(21)5-7-16/h2-8,10-12H,9,13H2,1H3,(H,23,24).
What are the key properties of 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 10524261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).