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

C21H21NO5S — CID 46229731

IUPAC2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-16(13-21(23)24)12-20(15-4-10-19(11-5-15)28(3,25)26)22(14)17-6-8-18(27-2)9-7-17/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyGKKGNVILYJJBKM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.49
Rot. Bonds6

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

2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (PubChem CID 46229731) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
PubChem CID46229731
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIInChI=1S/C21H21NO5S/c1-14-16(13-21(23)24)12-20(15-4-10-19(11-5-15)28(3,25)26)22(14)17-6-8-18(27-2)9-7-17/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyGKKGNVILYJJBKM-UHFFFAOYSA-N
XLogP3.49
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid (CID 46229731) is 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
The InChIKey is GKKGNVILYJJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-16(13-21(23)24)12-20(15-4-10-19(11-5-15)28(3,25)26)22(14)17-6-8-18(27-2)9-7-17/h4-12H,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid?
2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 46229731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).