4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide

C25H23BrN4O2 — CID 46282820

About 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide

4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide (PubChem CID 46282820) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
• PubChem CID: 46282820
• Molecular Formula: C25H23BrN4O2
• Molecular Weight: 491.39 g/mol
• Exact Mass: 490.10
• IUPAC Name: 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
• SMILES: COc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H23BrN4O2/c1-32-23-9-5-4-8-22(23)29-25(30-24(31)17-10-12-19(26)13-11-17)27-15-14-18-16-28-21-7-3-2-6-20(18)21/h2-13,16,28H,14-15H2,1H3,(H2,27,29,30,31)
• InChIKey: QLAJMGSJKONYTA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?

The IUPAC name of 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide (CID 46282820) is 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide.

What is the SMILES notation for 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?

The canonical SMILES for 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide is COc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?

The InChIKey is QLAJMGSJKONYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c1-32-23-9-5-4-8-22(23)29-25(30-24(31)17-10-12-19(26)13-11-17)27-15-14-18-16-28-21-7-3-2-6-20(18)21/h2-13,16,28H,14-15H2,1H3,(H2,27,29,30,31).

What are the key properties of 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?

4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide has a molecular weight of 491.39 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 46282820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).