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

C21H19BrN2O3 — CID 46174361

IUPAC3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3/c1-13-12-15(21(23)27)4-9-18(13)24-17(8-11-20(25)26)7-10-19(24)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyWKNOYPJJHBXXPV-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.33
Rot. Bonds6

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

3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174361) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174361
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3/c1-13-12-15(21(23)27)4-9-18(13)24-17(8-11-20(25)26)7-10-19(24)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyWKNOYPJJHBXXPV-UHFFFAOYSA-N
XLogP4.33
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.33
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-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (CID 46174361) is 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is WKNOYPJJHBXXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-13-12-15(21(23)27)4-9-18(13)24-17(8-11-20(25)26)7-10-19(24)14-2-5-16(22)6-3-14/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 427.30 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).