3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C21H20N2O4 — CID 2235471

IUPAC3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(24)25)23(19)16-6-2-15(3-7-16)21(22)26/h2-8,10-12H,9,13H2,1H3,(H2,22,26)(H,24,25)
InChIKeyAYYMXWWOTHYFHO-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.27
Rot. Bonds7

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

3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2235471) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2235471
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(24)25)23(19)16-6-2-15(3-7-16)21(22)26/h2-8,10-12H,9,13H2,1H3,(H2,22,26)(H,24,25)
InChIKeyAYYMXWWOTHYFHO-UHFFFAOYSA-N
XLogP3.27
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
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-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 58305764
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 2236830
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-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 2235471) is 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is AYYMXWWOTHYFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(24)25)23(19)16-6-2-15(3-7-16)21(22)26/h2-8,10-12H,9,13H2,1H3,(H2,22,26)(H,24,25).
What are the key properties of 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2235471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).