1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H36IN5O — CID 111786304

About 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111786304) has the molecular formula C26H36IN5O and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111786304
• Molecular Formula: C26H36IN5O
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCc1c[nH]c2c(C)cccc12.I
• InChI: InChI=1S/C26H35N5O.HI/c1-3-27-26(28-12-11-22-18-29-25-20(2)7-6-10-24(22)25)30-17-21-8-4-5-9-23(21)19-31-13-15-32-16-14-31;/h4-10,18,29H,3,11-17,19H2,1-2H3,(H2,27,28,30);1H
• InChIKey: PBCYGCSPWGYZLQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 64.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	4.22
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-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111786304) is 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCc1c[nH]c2c(C)cccc12.I.

What is the InChIKey of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PBCYGCSPWGYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O.HI/c1-3-27-26(28-12-11-22-18-29-25-20(2)7-6-10-24(22)25)30-17-21-8-4-5-9-23(21)19-31-13-15-32-16-14-31;/h4-10,18,29H,3,11-17,19H2,1-2H3,(H2,27,28,30);1H.

What are the key properties of 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).