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

C21H18ClFN2O3 — CID 46174240

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H18ClFN2O3/c1-12-10-13(21(24)28)2-7-18(12)25-15(5-9-20(26)27)4-8-19(25)16-6-3-14(22)11-17(16)23/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,28)(H,26,27)
InChIKeyXMUZSAZTCCIBEE-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.36
Rot. Bonds6

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174240) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174240
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H18ClFN2O3/c1-12-10-13(21(24)28)2-7-18(12)25-15(5-9-20(26)27)4-8-19(25)16-6-3-14(22)11-17(16)23/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,28)(H,26,27)
InChIKeyXMUZSAZTCCIBEE-UHFFFAOYSA-N
XLogP4.36
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.36
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-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 46174240) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XMUZSAZTCCIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-12-10-13(21(24)28)2-7-18(12)25-15(5-9-20(26)27)4-8-19(25)16-6-3-14(22)11-17(16)23/h2-4,6-8,10-11H,5,9H2,1H3,(H2,24,28)(H,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 400.84 g/mol, XLogP of 4.36, 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-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).