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

C21H19ClN2O4 — CID 46181191

IUPAC3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClN2O4/c1-28-16-7-2-13(3-8-16)19-10-5-14(6-11-20(25)26)24(19)15-4-9-17(21(23)27)18(22)12-15/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyQQNUCTIJHNMCQZ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.92
Rot. Bonds7

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

3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46181191) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46181191
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClN2O4/c1-28-16-7-2-13(3-8-16)19-10-5-14(6-11-20(25)26)24(19)15-4-9-17(21(23)27)18(22)12-15/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyQQNUCTIJHNMCQZ-UHFFFAOYSA-N
XLogP3.92
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46181191) is 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)c(Cl)c2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is QQNUCTIJHNMCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-28-16-7-2-13(3-8-16)19-10-5-14(6-11-20(25)26)24(19)15-4-9-17(21(23)27)18(22)12-15/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 398.85 g/mol, XLogP of 3.92, 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-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).