1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C31H32F3N3O2 — CID 58686009

About 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 58686009) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

• Compound Name: 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• PubChem CID: 58686009
• Molecular Formula: C31H32F3N3O2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.24
• IUPAC Name: 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• SMILES: CCC1CCCCN1CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
• InChI: InChI=1S/C31H32F3N3O2/c1-2-24-12-5-6-17-36(24)18-9-19-39-26-14-8-13-25(21-26)37-28-16-4-3-15-27(28)29(30(37)38)35-23-11-7-10-22(20-23)31(32,33)34/h3-4,7-8,10-11,13-16,20-21,24H,2,5-6,9,12,17-19H2,1H3/b35-29+
• InChIKey: JDAVZSOMLYDXOW-OZMGXUMRSA-N
• XLogP: 7.54
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The IUPAC name of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 58686009) is 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

What is the SMILES notation for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The canonical SMILES for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCC1CCCCN1CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1.

What is the InChIKey of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The InChIKey is JDAVZSOMLYDXOW-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-2-24-12-5-6-17-36(24)18-9-19-39-26-14-8-13-25(21-26)37-28-16-4-3-15-27(28)29(30(37)38)35-23-11-7-10-22(20-23)31(32,33)34/h3-4,7-8,10-11,13-16,20-21,24H,2,5-6,9,12,17-19H2,1H3/b35-29+.

What are the key properties of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 535.61 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 58686009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).