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

C22H19N3O3 — CID 46181817

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C22H19N3O3/c1-14-12-17(22(24)28)6-9-19(14)25-18(8-11-21(26)27)7-10-20(25)16-4-2-15(13-23)3-5-16/h2-7,9-10,12H,8,11H2,1H3,(H2,24,28)(H,26,27)
InChIKeyXGSQNHIQVQEIJW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.44
Rot. Bonds6

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46181817) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid
PubChem CID46181817
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C22H19N3O3/c1-14-12-17(22(24)28)6-9-19(14)25-18(8-11-21(26)27)7-10-20(25)16-4-2-15(13-23)3-5-16/h2-7,9-10,12H,8,11H2,1H3,(H2,24,28)(H,26,27)
InChIKeyXGSQNHIQVQEIJW-UHFFFAOYSA-N
XLogP3.44
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.44
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-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid (CID 46181817) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XGSQNHIQVQEIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-12-17(22(24)28)6-9-19(14)25-18(8-11-21(26)27)7-10-20(25)16-4-2-15(13-23)3-5-16/h2-7,9-10,12H,8,11H2,1H3,(H2,24,28)(H,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 3.44, 6 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-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).