2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C22H36IN5O2 — CID 111369984

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369984) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111369984
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc21)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-4-23-22(24-13-19-16-26(11-12-29-19)15-17(2)3)25-14-21(28)27-10-9-18-7-5-6-8-20(18)27;/h5-8,17,19H,4,9-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: ZTLJIOIZRHNWSB-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369984) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc21)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZTLJIOIZRHNWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-4-23-22(24-13-19-16-26(11-12-29-19)15-17(2)3)25-14-21(28)27-10-9-18-7-5-6-8-20(18)27;/h5-8,17,19H,4,9-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).