3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C25H34IN5O — CID 111670171

About 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111670171) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111670171
• Molecular Formula: C25H34IN5O
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1c(C)[nH]c2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I
• InChI: InChI=1S/C25H33N5O.HI/c1-5-26-25(27-15-13-19-9-8-10-20(17-19)24(31)30(3)4)28-16-14-21-18(2)29-23-12-7-6-11-22(21)23;/h6-12,17,29H,5,13-16H2,1-4H3,(H2,26,27,28);1H
• InChIKey: DPELFHYFGRKGCJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111670171) is 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1c(C)[nH]c2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I.

What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is DPELFHYFGRKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-5-26-25(27-15-13-19-9-8-10-20(17-19)24(31)30(3)4)28-16-14-21-18(2)29-23-12-7-6-11-22(21)23;/h6-12,17,29H,5,13-16H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111670171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).