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

C23H24N2O3 — CID 58305752

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O3/c1-3-16-4-6-17(7-5-16)21-12-9-19(10-13-22(26)27)25(21)20-11-8-18(23(24)28)14-15(20)2/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyVDBPYQFAFSBXAO-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.13
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 58305752) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID58305752
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O3/c1-3-16-4-6-17(7-5-16)21-12-9-19(10-13-22(26)27)25(21)20-11-8-18(23(24)28)14-15(20)2/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyVDBPYQFAFSBXAO-UHFFFAOYSA-N
XLogP4.13
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid (CID 58305752) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid is CCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is VDBPYQFAFSBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-16-4-6-17(7-5-16)21-12-9-19(10-13-22(26)27)25(21)20-11-8-18(23(24)28)14-15(20)2/h4-9,11-12,14H,3,10,13H2,1-2H3,(H2,24,28)(H,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).