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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Related Compounds

3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
3-[1-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1265062
3-(5-(4-chlorophenyl)-1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-1H-pyrrol-2-yl)propanoic acid
CID 2981794
Ethyl 1-{[(2-ethoxyphenyl)carbamoyl]methyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3397649
ethyl 1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4121121
Ethyl 5-(4-methoxyphenyl)-1-{2-[(2-methoxyphenyl)carbamoyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylate
CID 4126003
3-{[(2,5-Dimethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226874
Ethyl 1-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 16010348
3-[1-(2-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708059
N-(3-methoxyphenyl)-3-phenyl-2-(1H-pyrrol-1-yl)propanamide
CID 16193914
1H-Pyrrole-2-propanoic acid, 1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-
CID 18469
3-[1-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 3566101

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).