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

C21H18Cl2N2O3 — CID 57400343

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/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)
InChIKeyNPYLENCCARYQOJ-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.88
Rot. Bonds6

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 57400343) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID57400343
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O3/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)
InChIKeyNPYLENCCARYQOJ-UHFFFAOYSA-N
XLogP4.88
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.88
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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Related Compounds

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
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3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
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3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
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3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
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4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
CID 46174486
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650608
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid (CID 57400343) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is NPYLENCCARYQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/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-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 417.29 g/mol, XLogP of 4.88, 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-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57400343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).