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

C26H25ClN4O2 — CID 46283082

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

N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide (PubChem CID 46283082) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
• PubChem CID: 46283082
• Molecular Formula: C26H25ClN4O2
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
• SMILES: COc1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2ccccc2C)cc1Cl
• InChI: InChI=1S/C26H25ClN4O2/c1-17-7-3-4-8-20(17)25(32)31-26(30-19-11-12-24(33-2)22(27)15-19)28-14-13-18-16-29-23-10-6-5-9-21(18)23/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32)
• InChIKey: JIGHGMBVKZGREP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 78.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	5.58
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 N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide?

The IUPAC name of N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide (CID 46283082) is N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide.

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

The canonical SMILES for N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide is COc1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2ccccc2C)cc1Cl.

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

The InChIKey is JIGHGMBVKZGREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-7-3-4-8-20(17)25(32)31-26(30-19-11-12-24(33-2)22(27)15-19)28-14-13-18-16-29-23-10-6-5-9-21(18)23/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32).

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

N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide is sourced from PubChem (CID 46283082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).