7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine

C33H41F3N4O3 — CID 142365265

About 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine

7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine (PubChem CID 142365265) has the molecular formula C33H41F3N4O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine.

Molecular Properties

• Compound Name: 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine
• PubChem CID: 142365265
• Molecular Formula: C33H41F3N4O3
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.31
• IUPAC Name: 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine
• SMILES: COCCCCCOC(CC1CNC1)C(F)(F)F.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21
• InChI: InChI=1S/C21H19N3O.C12H22F3NO2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-17-5-3-2-4-6-18-11(12(13,14)15)7-10-8-16-9-10/h5-13,16H,2-4H2,1H3;10-11,16H,2-9H2,1H3
• InChIKey: ARXUJGMUBXEHRV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine?

The IUPAC name of 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine (CID 142365265) is 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine.

What is the SMILES notation for 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine?

The canonical SMILES for 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine is COCCCCCOC(CC1CNC1)C(F)(F)F.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21.

What is the InChIKey of 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine?

The InChIKey is ARXUJGMUBXEHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.C12H22F3NO2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-17-5-3-2-4-6-18-11(12(13,14)15)7-10-8-16-9-10/h5-13,16H,2-4H2,1H3;10-11,16H,2-9H2,1H3.

What are the key properties of 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine?

7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine has a molecular weight of 598.71 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole;3-[3,3,3-trifluoro-2-(5-methoxypentoxy)propyl]azetidine is sourced from PubChem (CID 142365265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).