1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H36FN3OS — CID 170950596

About 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170950596) has the molecular formula C26H36FN3OS and a molecular weight of 457.66 g/mol. Its IUPAC name is 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170950596
• Molecular Formula: C26H36FN3OS
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.26
• IUPAC Name: 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.CCN1CCC(Oc2cccs2)C1
• InChI: InChI=1S/C16H21FN2.C10H15NOS/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-2-11-6-5-9(8-11)12-10-4-3-7-13-10/h4-7,11,18H,8-10H2,1-3H3;3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: XZHIIMKDEVDEDL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170950596) is 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.CCN1CCC(Oc2cccs2)C1.

What is the InChIKey of 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is XZHIIMKDEVDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2.C10H15NOS/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-2-11-6-5-9(8-11)12-10-4-3-7-13-10/h4-7,11,18H,8-10H2,1-3H3;3-4,7,9H,2,5-6,8H2,1H3.

What are the key properties of 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 457.66 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-thiophen-2-yloxypyrrolidine;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170950596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).