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

C23H24ClN3O3 — CID 46174920

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1N(C)C
InChIInChI=1S/C23H24ClN3O3/c1-14-12-15(23(25)30)4-9-19(14)27-17(7-11-22(28)29)6-10-20(27)18-8-5-16(24)13-21(18)26(2)3/h4-6,8-10,12-13H,7,11H2,1-3H3,(H2,25,30)(H,28,29)
InChIKeyLIRXUXWLKQNRIW-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.29
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46174920) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46174920
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1N(C)C
InChIInChI=1S/C23H24ClN3O3/c1-14-12-15(23(25)30)4-9-19(14)27-17(7-11-22(28)29)6-10-20(27)18-8-5-16(24)13-21(18)26(2)3/h4-6,8-10,12-13H,7,11H2,1-3H3,(H2,25,30)(H,28,29)
InChIKeyLIRXUXWLKQNRIW-UHFFFAOYSA-N
XLogP4.29
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.29
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-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid (CID 46174920) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1N(C)C.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is LIRXUXWLKQNRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-12-15(23(25)30)4-9-19(14)27-17(7-11-22(28)29)6-10-20(27)18-8-5-16(24)13-21(18)26(2)3/h4-6,8-10,12-13H,7,11H2,1-3H3,(H2,25,30)(H,28,29).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 425.92 g/mol, XLogP of 4.29, 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-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).