1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H34IN5O — CID 110995538

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110995538) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110995538
• Molecular Formula: C25H34IN5O
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(CN2CCOC(C)C2)c1.I
• InChI: InChI=1S/C25H33N5O.HI/c1-19-17-30(12-13-31-19)18-21-7-5-6-20(14-21)15-29-25(26-2)27-11-10-22-16-28-24-9-4-3-8-23(22)24;/h3-9,14,16,19,28H,10-13,15,17-18H2,1-2H3,(H2,26,27,29);1H
• InChIKey: BSLUYVABEDFBQV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.91
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-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110995538) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(CN2CCOC(C)C2)c1.I.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BSLUYVABEDFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-19-17-30(12-13-31-19)18-21-7-5-6-20(14-21)15-29-25(26-2)27-11-10-22-16-28-24-9-4-3-8-23(22)24;/h3-9,14,16,19,28H,10-13,15,17-18H2,1-2H3,(H2,26,27,29);1H.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 3.91, 7 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-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110995538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).