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

C21H27IN6O — CID 110995564

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

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 110995564) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• PubChem CID: 110995564
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)c1cccnc1.I
• InChI: InChI=1S/C21H26N6O.HI/c1-2-23-21(26-13-12-24-20(28)17-6-5-10-22-14-17)25-11-9-16-15-27-19-8-4-3-7-18(16)19;/h3-8,10,14-15,27H,2,9,11-13H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: GDXOWQJVFRTJHM-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 94.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
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]pyridine-3-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 110995564) is N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccccc12)NCCNC(=O)c1cccnc1.I.

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

The InChIKey is GDXOWQJVFRTJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-2-23-21(26-13-12-24-20(28)17-6-5-10-22-14-17)25-11-9-16-15-27-19-8-4-3-7-18(16)19;/h3-8,10,14-15,27H,2,9,11-13H2,1H3,(H,24,28)(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]pyridine-3-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 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]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 110995564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).