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

C22H22N2O4 — CID 46179379

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid
SMILESCOc1ccc(-n2ccc(CCC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)3-9-19(14)21-15(4-10-20(25)26)11-12-24(21)17-5-7-18(28-2)8-6-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyZWIWNKMUNJRVBM-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.58
Rot. Bonds7

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

3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid (PubChem CID 46179379) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid
PubChem CID46179379
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid
SMILESCOc1ccc(-n2ccc(CCC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)3-9-19(14)21-15(4-10-20(25)26)11-12-24(21)17-5-7-18(28-2)8-6-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyZWIWNKMUNJRVBM-UHFFFAOYSA-N
XLogP3.58
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid (CID 46179379) is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid is COc1ccc(-n2ccc(CCC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The InChIKey is ZWIWNKMUNJRVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-13-16(22(23)27)3-9-19(14)21-15(4-10-20(25)26)11-12-24(21)17-5-7-18(28-2)8-6-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 46179379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).