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

C22H21ClN2O4 — CID 46179477

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-n1ccc(CCC(=O)O)c1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C22H21ClN2O4/c1-13-11-15(22(24)28)3-6-17(13)21-14(4-8-20(26)27)9-10-25(21)18-7-5-16(23)12-19(18)29-2/h3,5-7,9-12H,4,8H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyDCLFANXVARIFQL-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.23
Rot. Bonds7

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

3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid (PubChem CID 46179477) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid
PubChem CID46179477
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-n1ccc(CCC(=O)O)c1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C22H21ClN2O4/c1-13-11-15(22(24)28)3-6-17(13)21-14(4-8-20(26)27)9-10-25(21)18-7-5-16(23)12-19(18)29-2/h3,5-7,9-12H,4,8H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyDCLFANXVARIFQL-UHFFFAOYSA-N
XLogP4.23
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid (CID 46179477) is 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid is COc1cc(Cl)ccc1-n1ccc(CCC(=O)O)c1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid?
The InChIKey is DCLFANXVARIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13-11-15(22(24)28)3-6-17(13)21-14(4-8-20(26)27)9-10-25(21)18-7-5-16(23)12-19(18)29-2/h3,5-7,9-12H,4,8H2,1-2H3,(H2,24,28)(H,26,27).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid has a molecular weight of 412.87 g/mol, XLogP of 4.23, 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-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 46179477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).