3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid

C23H24N2O5 — CID 2221959

IUPAC3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIInChI=1S/C23H24N2O5/c1-29-18-10-12-21(30-2)19(14-18)24-22(26)15-25-17(9-13-23(27)28)8-11-20(25)16-6-4-3-5-7-16/h3-8,10-12,14H,9,13,15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyVIZBBHFFDPRVPY-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.83
Rot. Bonds9

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

3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 2221959) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID2221959
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIInChI=1S/C23H24N2O5/c1-29-18-10-12-21(30-2)19(14-18)24-22(26)15-25-17(9-13-23(27)28)8-11-20(25)16-6-4-3-5-7-16/h3-8,10-12,14H,9,13,15H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyVIZBBHFFDPRVPY-UHFFFAOYSA-N
XLogP3.83
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.83
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-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid (CID 2221959) is 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid is COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1.
What is the InChIKey of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is VIZBBHFFDPRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-18-10-12-21(30-2)19(14-18)24-22(26)15-25-17(9-13-23(27)28)8-11-20(25)16-6-4-3-5-7-16/h3-8,10-12,14H,9,13,15H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.83, 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-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2221959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).