ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

C26H27N3O3 — CID 67178681

About ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 67178681) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
• PubChem CID: 67178681
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
• SMILES: CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(-c2ncc[nH]2)cc1C
• InChI: InChI=1S/C26H27N3O3/c1-4-32-25(30)14-9-21-8-13-24(19-5-10-22(31-3)11-6-19)29(21)23-12-7-20(17-18(23)2)26-27-15-16-28-26/h5-8,10-13,15-17H,4,9,14H2,1-3H3,(H,27,28)
• InChIKey: SNDKNVSIKUKUBI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?

The IUPAC name of ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (CID 67178681) is ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?

The canonical SMILES for ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(-c2ncc[nH]2)cc1C.

What is the InChIKey of ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?

The InChIKey is SNDKNVSIKUKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-32-25(30)14-9-21-8-13-24(19-5-10-22(31-3)11-6-19)29(21)23-12-7-20(17-18(23)2)26-27-15-16-28-26/h5-8,10-13,15-17H,4,9,14H2,1-3H3,(H,27,28).

What are the key properties of ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?

ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 429.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 67178681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).