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

C21H19FN2O4 — CID 46180954

IUPAC3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2F)cc1
InChIInChI=1S/C21H19FN2O4/c1-28-16-7-2-13(3-8-16)18-10-5-15(6-11-20(25)26)24(18)19-9-4-14(21(23)27)12-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyJSIQQGRRWTVSKV-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.41
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46180954) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46180954
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2F)cc1
InChIInChI=1S/C21H19FN2O4/c1-28-16-7-2-13(3-8-16)18-10-5-15(6-11-20(25)26)24(18)19-9-4-14(21(23)27)12-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyJSIQQGRRWTVSKV-UHFFFAOYSA-N
XLogP3.41
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.41
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-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46180954) is 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2F)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is JSIQQGRRWTVSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-28-16-7-2-13(3-8-16)18-10-5-15(6-11-20(25)26)24(18)19-9-4-14(21(23)27)12-17(19)22/h2-5,7-10,12H,6,11H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 382.39 g/mol, XLogP of 3.41, 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-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).