3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C23H24N2O4 — CID 5144889

IUPAC3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1
InChIInChI=1S/C23H24N2O4/c1-16-7-9-17(10-8-16)20-13-11-18(12-14-23(27)28)25(20)15-22(26)24-19-5-3-4-6-21(19)29-2/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOZKPMMFFXPSNDN-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.13
Rot. Bonds8

About 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 5144889) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID5144889
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1
InChIInChI=1S/C23H24N2O4/c1-16-7-9-17(10-8-16)20-13-11-18(12-14-23(27)28)25(20)15-22(26)24-19-5-3-4-6-21(19)29-2/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOZKPMMFFXPSNDN-UHFFFAOYSA-N
XLogP4.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 5144889) is 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1.
What is the InChIKey of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is OZKPMMFFXPSNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16-7-9-17(10-8-16)20-13-11-18(12-14-23(27)28)25(20)15-22(26)24-19-5-3-4-6-21(19)29-2/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 5144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).