2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C26H22ClN3O3 — CID 123511601

About 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 123511601) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• PubChem CID: 123511601
• Molecular Formula: C26H22ClN3O3
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.13
• IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
• SMILES: COc1cc(NC(=O)C(=O)c2c(C3=CC=C=C3)c(C)n(Cc3ccc(Cl)cc3)c2C)ccn1
• InChI: InChI=1S/C26H22ClN3O3/c1-16-23(19-6-4-5-7-19)24(17(2)30(16)15-18-8-10-20(27)11-9-18)25(31)26(32)29-21-12-13-28-22(14-21)33-3/h4,6-14H,15H2,1-3H3,(H,28,29,32)
• InChIKey: UFRPOQHEYATDQW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 123511601) is 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C3=CC=C=C3)c(C)n(Cc3ccc(Cl)cc3)c2C)ccn1.

What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

The InChIKey is UFRPOQHEYATDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-16-23(19-6-4-5-7-19)24(17(2)30(16)15-18-8-10-20(27)11-9-18)25(31)26(32)29-21-12-13-28-22(14-21)33-3/h4,6-14H,15H2,1-3H3,(H,28,29,32).

What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?

2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 459.93 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 123511601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).