N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C23H30IN5O — CID 110996002

About N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110996002) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 110996002
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCCC(=O)Nc1cccc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)c1.I
• InChI: InChI=1S/C23H29N5O.HI/c1-3-7-22(29)28-19-9-6-8-17(14-19)15-27-23(24-2)25-13-12-18-16-26-21-11-5-4-10-20(18)21;/h4-6,8-11,14,16,26H,3,7,12-13,15H2,1-2H3,(H,28,29)(H2,24,25,27);1H
• InChIKey: PVGBTGHCFMBQDR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 81.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 110996002) is N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)c1.I.

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

The InChIKey is PVGBTGHCFMBQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-3-7-22(29)28-19-9-6-8-17(14-19)15-27-23(24-2)25-13-12-18-16-26-21-11-5-4-10-20(18)21;/h4-6,8-11,14,16,26H,3,7,12-13,15H2,1-2H3,(H,28,29)(H2,24,25,27);1H.

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

N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).