1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C23H37IN4O2 — CID 111983640

About 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111983640) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111983640
• Molecular Formula: C23H37IN4O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1c[nH]c2ccccc12)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C23H36N4O2.HI/c1-2-24-23(26-13-6-14-29-18-19-10-15-28-16-11-19)25-12-5-7-20-17-27-22-9-4-3-8-21(20)22;/h3-4,8-9,17,19,27H,2,5-7,10-16,18H2,1H3,(H2,24,25,26);1H
• InChIKey: DTSBXWJHFVQCJR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111983640) is 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)NCCCOCC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is DTSBXWJHFVQCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-2-24-23(26-13-6-14-29-18-19-10-15-28-16-11-19)25-12-5-7-20-17-27-22-9-4-3-8-21(20)22;/h3-4,8-9,17,19,27H,2,5-7,10-16,18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111983640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).