N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C28H26ClN3O3 — CID 5124363

About N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 5124363) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 5124363
• Molecular Formula: C28H26ClN3O3
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C28H26ClN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-11-21(29)12-8-19)32-27(33)20-9-13-22(35-2)14-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: BMVINCMRYUKIKO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 5124363) is N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is BMVINCMRYUKIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-11-21(29)12-8-19)32-27(33)20-9-13-22(35-2)14-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 487.99 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 5124363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).