2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid

C23H24N2O4 — CID 66630818

IUPAC2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCNC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)ccc2C(C)C(=O)O)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-14-13-17(22(26)24-3)7-10-19(14)25-20(15(2)23(27)28)11-12-21(25)16-5-8-18(29-4)9-6-16/h5-13,15H,1-4H3,(H,24,26)(H,27,28)
InChIKeyROSYIDOCUWRAKO-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.01
Rot. Bonds6

About 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid

2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 66630818) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID66630818
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCNC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)ccc2C(C)C(=O)O)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-14-13-17(22(26)24-3)7-10-19(14)25-20(15(2)23(27)28)11-12-21(25)16-5-8-18(29-4)9-6-16/h5-13,15H,1-4H3,(H,24,26)(H,27,28)
InChIKeyROSYIDOCUWRAKO-UHFFFAOYSA-N
XLogP4.01
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
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-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid (CID 66630818) is 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid is CNC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)ccc2C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is ROSYIDOCUWRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-13-17(22(26)24-3)7-10-19(14)25-20(15(2)23(27)28)11-12-21(25)16-5-8-18(29-4)9-6-16/h5-13,15H,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 66630818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).