[3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate

C26H26F3NO3 — CID 155265446

About [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate (PubChem CID 155265446) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate
• PubChem CID: 155265446
• Molecular Formula: C26H26F3NO3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)(COc1ccc2cc3n(c2c1)CC(C)c1ccccc1-3)C(F)(F)F
• InChI: InChI=1S/C26H26F3NO3/c1-16(2)24(31)33-15-25(4,26(27,28)29)14-32-19-10-9-18-11-23-21-8-6-5-7-20(21)17(3)13-30(23)22(18)12-19/h5-12,17H,1,13-15H2,2-4H3
• InChIKey: XAXZTUOPLNQNFU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate?

The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate (CID 155265446) is [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(COc1ccc2cc3n(c2c1)CC(C)c1ccccc1-3)C(F)(F)F.

What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate?

The InChIKey is XAXZTUOPLNQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-16(2)24(31)33-15-25(4,26(27,28)29)14-32-19-10-9-18-11-23-21-8-6-5-7-20(21)17(3)13-30(23)22(18)12-19/h5-12,17H,1,13-15H2,2-4H3.

What are the key properties of [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate?

[3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate has a molecular weight of 457.49 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155265446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).