6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

C22H21Cl2F3N2O3 — CID 155561348

About 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 155561348) has the molecular formula C22H21Cl2F3N2O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
• PubChem CID: 155561348
• Molecular Formula: C22H21Cl2F3N2O3
• Molecular Weight: 489.32 g/mol
• Exact Mass: 488.09
• IUPAC Name: 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
• SMILES: Clc1ccc(OCCCn2c3c(c4cc(Cl)ccc42)CCNC3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20Cl2N2O.C2HF3O2/c21-14-2-5-16(6-3-14)25-11-1-10-24-19-7-4-15(22)12-18(19)17-8-9-23-13-20(17)24;3-2(4,5)1(6)7/h2-7,12,23H,1,8-11,13H2;(H,6,7)
• InChIKey: MWDXWHMNOPDWNI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.32
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 155561348) is 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is Clc1ccc(OCCCn2c3c(c4cc(Cl)ccc42)CCNC3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?

The InChIKey is MWDXWHMNOPDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O.C2HF3O2/c21-14-2-5-16(6-3-14)25-11-1-10-24-19-7-4-15(22)12-18(19)17-8-9-23-13-20(17)24;3-2(4,5)1(6)7/h2-7,12,23H,1,8-11,13H2;(H,6,7).

What are the key properties of 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?

6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 489.32 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).