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

C24H26N2O5 — CID 3566101

IUPAC3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1
InChIInChI=1S/C24H26N2O5/c1-16-4-6-17(7-5-16)21-11-8-18(9-13-24(28)29)26(21)15-23(27)25-20-14-19(30-2)10-12-22(20)31-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyJKJXWEYCMXCZIV-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.14
Rot. Bonds9

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

3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3566101) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID3566101
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1
InChIInChI=1S/C24H26N2O5/c1-16-4-6-17(7-5-16)21-11-8-18(9-13-24(28)29)26(21)15-23(27)25-20-14-19(30-2)10-12-22(20)31-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyJKJXWEYCMXCZIV-UHFFFAOYSA-N
XLogP4.14
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 3566101) is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is JKJXWEYCMXCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16-4-6-17(7-5-16)21-11-8-18(9-13-24(28)29)26(21)15-23(27)25-20-14-19(30-2)10-12-22(20)31-3/h4-8,10-12,14H,9,13,15H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3566101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).