1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C25H28IN5O — CID 110995286

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110995286) has the molecular formula C25H28IN5O and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 110995286
• Molecular Formula: C25H28IN5O
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.13
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccnc1OCc1ccccc1.I
• InChI: InChI=1S/C25H27N5O.HI/c1-26-25(28-15-13-20-16-29-23-12-6-5-11-22(20)23)30-17-21-10-7-14-27-24(21)31-18-19-8-3-2-4-9-19;/h2-12,14,16,29H,13,15,17-18H2,1H3,(H2,26,28,30);1H
• InChIKey: PSGJMKOMKIYNFJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 110995286) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccnc1OCc1ccccc1.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is PSGJMKOMKIYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.HI/c1-26-25(28-15-13-20-16-29-23-12-6-5-11-22(20)23)30-17-21-10-7-14-27-24(21)31-18-19-8-3-2-4-9-19;/h2-12,14,16,29H,13,15,17-18H2,1H3,(H2,26,28,30);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 541.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110995286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).