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

C22H28IN5O2 — CID 110997416

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

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 110997416) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 110997416
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)c1ccccc1O.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-2-23-22(25-12-11-16-15-27-19-9-5-3-7-17(16)19)26-14-13-24-21(29)18-8-4-6-10-20(18)28;/h3-10,15,27-28H,2,11-14H2,1H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: SKEIOMMNYHVDEF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 101.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 110997416) is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)c1ccccc1O.I.

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

The InChIKey is SKEIOMMNYHVDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-2-23-22(25-12-11-16-15-27-19-9-5-3-7-17(16)19)26-14-13-24-21(29)18-8-4-6-10-20(18)28;/h3-10,15,27-28H,2,11-14H2,1H3,(H,24,29)(H2,23,25,26);1H.

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

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 3.02, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 110997416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).