3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

C31H26ClN3O2 — CID 10051975

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 10051975) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 10051975
• Molecular Formula: C31H26ClN3O2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1
• InChI: InChI=1S/C31H26ClN3O2/c1-22-13-15-29(28-19-25(32)14-16-30(28)37-21-23-8-3-2-4-9-23)35(22)27-12-7-10-24(18-27)31(36)34-20-26-11-5-6-17-33-26/h2-19H,20-21H2,1H3,(H,34,36)
• InChIKey: DXWANXBSPGSRLA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 10051975) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)NCc2ccccn2)c1.

What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is DXWANXBSPGSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-22-13-15-29(28-19-25(32)14-16-30(28)37-21-23-8-3-2-4-9-23)35(22)27-12-7-10-24(18-27)31(36)34-20-26-11-5-6-17-33-26/h2-19H,20-21H2,1H3,(H,34,36).

What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 508.02 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 10051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).