1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

C23H27N3O2 — CID 56525003

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56525003) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 56525003
• Molecular Formula: C23H27N3O2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.21
• IUPAC Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)CN3CCCC3c3cc(C)no3)c2C)cc1
• InChI: InChI=1S/C23H27N3O2/c1-15-7-9-19(10-8-15)26-17(3)13-20(18(26)4)22(27)14-25-11-5-6-21(25)23-12-16(2)24-28-23/h7-10,12-13,21H,5-6,11,14H2,1-4H3
• InChIKey: BRVXADASMZALMQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (CID 56525003) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CN3CCCC3c3cc(C)no3)c2C)cc1.

What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is BRVXADASMZALMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-7-9-19(10-8-15)26-17(3)13-20(18(26)4)22(27)14-25-11-5-6-21(25)23-12-16(2)24-28-23/h7-10,12-13,21H,5-6,11,14H2,1-4H3.

What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56525003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).