1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C25H22F3N3O2 — CID 11698159

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCN(C)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H22F3N3O2/c1-30(2)14-15-33-20-12-10-19(11-13-20)31-22-9-4-3-8-21(22)23(24(31)32)29-18-7-5-6-17(16-18)25(26,27)28/h3-13,16H,14-15H2,1-2H3/b29-23+
InChIKeyBLUWLPTXPARWEW-BYNJWEBRSA-N
MW453.46 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11698159) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11698159
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCN(C)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H22F3N3O2/c1-30(2)14-15-33-20-12-10-19(11-13-20)31-22-9-4-3-8-21(22)23(24(31)32)29-18-7-5-6-17(16-18)25(26,27)28/h3-13,16H,14-15H2,1-2H3/b29-23+
InChIKeyBLUWLPTXPARWEW-BYNJWEBRSA-N
XLogP5.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11698159) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CN(C)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is BLUWLPTXPARWEW-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-30(2)14-15-33-20-12-10-19(11-13-20)31-22-9-4-3-8-21(22)23(24(31)32)29-18-7-5-6-17(16-18)25(26,27)28/h3-13,16H,14-15H2,1-2H3/b29-23+.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 453.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11698159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).