3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid

C23H24N2O4 — CID 58305715

IUPAC3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
SMILESCNCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O4/c1-24-15-22(26)17-3-7-18(8-4-17)25-19(10-14-23(27)28)9-13-21(25)16-5-11-20(29-2)12-6-16/h3-9,11-13,24H,10,14-15H2,1-2H3,(H,27,28)
InChIKeyCNMDZHMTKQGFAW-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.57
Rot. Bonds9

About 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid

3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 58305715) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
PubChem CID58305715
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
SMILESCNCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O4/c1-24-15-22(26)17-3-7-18(8-4-17)25-19(10-14-23(27)28)9-13-21(25)16-5-11-20(29-2)12-6-16/h3-9,11-13,24H,10,14-15H2,1-2H3,(H,27,28)
InChIKeyCNMDZHMTKQGFAW-UHFFFAOYSA-N
XLogP3.57
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone
CID 151209311

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid (CID 58305715) is 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid is CNCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is CNMDZHMTKQGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-24-15-22(26)17-3-7-18(8-4-17)25-19(10-14-23(27)28)9-13-21(25)16-5-11-20(29-2)12-6-16/h3-9,11-13,24H,10,14-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).