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

C21H20N2O3 — CID 57398662

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14-13-16(21(22)26)7-10-18(14)23-17(9-12-20(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,22,26)(H,24,25)
InChIKeyCPVWMCNXWQGJBX-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.57
Rot. Bonds6

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 57398662) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID57398662
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14-13-16(21(22)26)7-10-18(14)23-17(9-12-20(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,22,26)(H,24,25)
InChIKeyCPVWMCNXWQGJBX-UHFFFAOYSA-N
XLogP3.57
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.57
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-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 57398662) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is CPVWMCNXWQGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-13-16(21(22)26)7-10-18(14)23-17(9-12-20(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,22,26)(H,24,25).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.57, 6 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-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57398662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).