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

C20H18FNO4S — CID 46229713

IUPAC2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C20H18FNO4S/c1-13-15(11-20(23)24)10-19(22(13)17-5-3-4-16(21)12-17)14-6-8-18(9-7-14)27(2,25)26/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyOGQTZGPSYPTJBR-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.62
Rot. Bonds5

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

2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (PubChem CID 46229713) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
PubChem CID46229713
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C20H18FNO4S/c1-13-15(11-20(23)24)10-19(22(13)17-5-3-4-16(21)12-17)14-6-8-18(9-7-14)27(2,25)26/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyOGQTZGPSYPTJBR-UHFFFAOYSA-N
XLogP3.62
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.62
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]acetic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (CID 46229713) is 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid is Cc1c(CC(=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]acetic acid?
The InChIKey is OGQTZGPSYPTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-13-15(11-20(23)24)10-19(22(13)17-5-3-4-16(21)12-17)14-6-8-18(9-7-14)27(2,25)26/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid has a molecular weight of 387.43 g/mol, XLogP of 3.62, 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]acetic acid is sourced from PubChem (CID 46229713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).