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

C23H24N2O4 — CID 46179376

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccn(CC(C)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O4/c1-14-12-17(22(24)26)6-9-19(14)21-20(16-4-7-18(29-3)8-5-16)10-11-25(21)13-15(2)23(27)28/h4-12,15H,13H2,1-3H3,(H2,24,26)(H,27,28)
InChIKeyAUBPCSQHTPPBCG-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.96
Rot. Bonds7

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

3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid (PubChem CID 46179376) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
PubChem CID46179376
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccn(CC(C)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O4/c1-14-12-17(22(24)26)6-9-19(14)21-20(16-4-7-18(29-3)8-5-16)10-11-25(21)13-15(2)23(27)28/h4-12,15H,13H2,1-3H3,(H2,24,26)(H,27,28)
InChIKeyAUBPCSQHTPPBCG-UHFFFAOYSA-N
XLogP3.96
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.96
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)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid (CID 46179376) is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid is COc1ccc(-c2ccn(CC(C)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid?
The InChIKey is AUBPCSQHTPPBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-12-17(22(24)26)6-9-19(14)21-20(16-4-7-18(29-3)8-5-16)10-11-25(21)13-15(2)23(27)28/h4-12,15H,13H2,1-3H3,(H2,24,26)(H,27,28).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.96, 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)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 46179376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).