1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C30H32F3N3O2 — CID 58686011

About 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 58686011) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• PubChem CID: 58686011
• Molecular Formula: C30H32F3N3O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
• SMILES: CCN(CC(C)COc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1)C(C)C
• InChI: InChI=1S/C30H32F3N3O2/c1-5-35(20(2)3)18-21(4)19-38-25-15-13-24(14-16-25)36-27-12-7-6-11-26(27)28(29(36)37)34-23-10-8-9-22(17-23)30(31,32)33/h6-17,20-21H,5,18-19H2,1-4H3/b34-28+
• InChIKey: UREIQZYNRDLGLQ-CDSHQWRTSA-N
• XLogP: 7.25
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The IUPAC name of 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 58686011) is 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

What is the SMILES notation for 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The canonical SMILES for 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCN(CC(C)COc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1)C(C)C.

What is the InChIKey of 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

The InChIKey is UREIQZYNRDLGLQ-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-5-35(20(2)3)18-21(4)19-38-25-15-13-24(14-16-25)36-27-12-7-6-11-26(27)28(29(36)37)34-23-10-8-9-22(17-23)30(31,32)33/h6-17,20-21H,5,18-19H2,1-4H3/b34-28+.

What are the key properties of 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?

1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 523.60 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[ethyl(propan-2-yl)amino]-2-methylpropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 58686011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).