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

C22H20N2O5 — CID 46181891

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5/c1-13-10-15(22(23)27)2-6-17(13)24-16(5-9-21(25)26)4-7-18(24)14-3-8-19-20(11-14)29-12-28-19/h2-4,6-8,10-11H,5,9,12H2,1H3,(H2,23,27)(H,25,26)
InChIKeyRLLJITYLFGWJBG-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.30
Rot. Bonds6

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

3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46181891) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46181891
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5/c1-13-10-15(22(23)27)2-6-17(13)24-16(5-9-21(25)26)4-7-18(24)14-3-8-19-20(11-14)29-12-28-19/h2-4,6-8,10-11H,5,9,12H2,1H3,(H2,23,27)(H,25,26)
InChIKeyRLLJITYLFGWJBG-UHFFFAOYSA-N
XLogP3.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
CID 10069509
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
CID 46174413
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (CID 46181891) is 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is RLLJITYLFGWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-10-15(22(23)27)2-6-17(13)24-16(5-9-21(25)26)4-7-18(24)14-3-8-19-20(11-14)29-12-28-19/h2-4,6-8,10-11H,5,9,12H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 392.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).