N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C25H30IN7O — CID 111974041

About N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111974041) has the molecular formula C25H30IN7O and a molecular weight of 571.47 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• PubChem CID: 111974041
• Molecular Formula: C25H30IN7O
• Molecular Weight: 571.47 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(NC(=O)Cn2cccn2)c1.I
• InChI: InChI=1S/C25H29N7O.HI/c1-18-7-8-22-20(16-28-23(22)13-18)9-11-27-25(26-2)29-15-19-5-3-6-21(14-19)31-24(33)17-32-12-4-10-30-32;/h3-8,10,12-14,16,28H,9,11,15,17H2,1-2H3,(H,31,33)(H2,26,27,29);1H
• InChIKey: BJJDFPGVNFUTMX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 99.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111974041) is N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(NC(=O)Cn2cccn2)c1.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The InChIKey is BJJDFPGVNFUTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.HI/c1-18-7-8-22-20(16-28-23(22)13-18)9-11-27-25(26-2)29-15-19-5-3-6-21(14-19)31-24(33)17-32-12-4-10-30-32;/h3-8,10,12-14,16,28H,9,11,15,17H2,1-2H3,(H,31,33)(H2,26,27,29);1H.

What are the key properties of N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 571.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111974041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).