N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C25H32IN5O2 — CID 111341154

About N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111341154) has the molecular formula C25H32IN5O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111341154
• Molecular Formula: C25H32IN5O2
• Molecular Weight: 561.47 g/mol
• Exact Mass: 561.16
• IUPAC Name: N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: C/N=C(/NCCCn1ccc2ccccc21)NCc1cccc(NC(=O)C2CCCO2)c1.I
• InChI: InChI=1S/C25H31N5O2.HI/c1-26-25(27-13-6-14-30-15-12-20-8-2-3-10-22(20)30)28-18-19-7-4-9-21(17-19)29-24(31)23-11-5-16-32-23;/h2-4,7-10,12,15,17,23H,5-6,11,13-14,16,18H2,1H3,(H,29,31)(H2,26,27,28);1H
• InChIKey: MMLVEGPWFIBIAB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 79.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111341154) is N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(/NCCCn1ccc2ccccc21)NCc1cccc(NC(=O)C2CCCO2)c1.I.

What is the InChIKey of N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is MMLVEGPWFIBIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.HI/c1-26-25(27-13-6-14-30-15-12-20-8-2-3-10-22(20)30)28-18-19-7-4-9-21(17-19)29-24(31)23-11-5-16-32-23;/h2-4,7-10,12,15,17,23H,5-6,11,13-14,16,18H2,1H3,(H,29,31)(H2,26,27,28);1H.

What are the key properties of N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 561.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111341154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).