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

C22H22N2O4 — CID 46174362

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(28-2)9-4-15/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyLWKZLPKEMLBDSW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.58
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174362) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174362
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(28-2)9-4-15/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyLWKZLPKEMLBDSW-UHFFFAOYSA-N
XLogP3.58
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.58
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

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3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
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3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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3-[5-(5-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
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ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46174362) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is LWKZLPKEMLBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(28-2)9-4-15/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).