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

C26H25ClN4O — CID 46283013

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

N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide (PubChem CID 46283013) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
• PubChem CID: 46283013
• Molecular Formula: C26H25ClN4O
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)c1
• InChI: InChI=1S/C26H25ClN4O/c1-17-7-5-8-19(15-17)25(32)31-26(30-23-12-6-10-22(27)18(23)2)28-14-13-20-16-29-24-11-4-3-9-21(20)24/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32)
• InChIKey: YBHWPCLOHGPSJH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 69.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide?

The IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide (CID 46283013) is N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide.

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

The canonical SMILES for N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)c1.

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

The InChIKey is YBHWPCLOHGPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-17-7-5-8-19(15-17)25(32)31-26(30-23-12-6-10-22(27)18(23)2)28-14-13-20-16-29-24-11-4-3-9-21(20)24/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32).

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

N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide has a molecular weight of 444.97 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 46283013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).