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

C21H20FNO4S — CID 66696045

IUPAC2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C21H20FNO4S/c1-13(21(24)25)19-12-20(15-7-9-18(10-8-15)28(3,26)27)23(14(19)2)17-6-4-5-16(22)11-17/h4-13H,1-3H3,(H,24,25)
InChIKeyOYFCGKRGSUQVDG-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.18
Rot. Bonds5

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

2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid (PubChem CID 66696045) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid
PubChem CID66696045
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C21H20FNO4S/c1-13(21(24)25)19-12-20(15-7-9-18(10-8-15)28(3,26)27)23(14(19)2)17-6-4-5-16(22)11-17/h4-13H,1-3H3,(H,24,25)
InChIKeyOYFCGKRGSUQVDG-UHFFFAOYSA-N
XLogP4.18
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid (CID 66696045) is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid is Cc1c(C(C)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid?
The InChIKey is OYFCGKRGSUQVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-13(21(24)25)19-12-20(15-7-9-18(10-8-15)28(3,26)27)23(14(19)2)17-6-4-5-16(22)11-17/h4-13H,1-3H3,(H,24,25).
What are the key properties of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid?
2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 66696045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).