N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide

C26H24ClFN4O3 — CID 46283120

About N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 46283120) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
• PubChem CID: 46283120
• Molecular Formula: C26H24ClFN4O3
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C26H24ClFN4O3/c1-34-19-11-17(12-20(14-19)35-2)25(33)32-26(31-18-7-8-23(28)22(27)13-18)29-10-9-16-15-30-24-6-4-3-5-21(16)24/h3-8,11-15,30H,9-10H2,1-2H3,(H2,29,31,32,33)
• InChIKey: MYLBFPDUVQYIDD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide (CID 46283120) is N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccc(F)c(Cl)c2)c1.

What is the InChIKey of N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide?

The InChIKey is MYLBFPDUVQYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-34-19-11-17(12-20(14-19)35-2)25(33)32-26(31-18-7-8-23(28)22(27)13-18)29-10-9-16-15-30-24-6-4-3-5-21(16)24/h3-8,11-15,30H,9-10H2,1-2H3,(H2,29,31,32,33).

What are the key properties of N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide?

N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 494.95 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 46283120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).