3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one

C23H26F4N4O — CID 90905496

IUPAC3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)CCCNc1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C(F)(F)F
InChIInChI=1S/C23H26F4N4O/c1-3-31(4-2)12-6-11-28-19-10-9-15(13-17(19)23(25,26)27)29-14-16-21-18(24)7-5-8-20(21)30-22(16)32/h5,7-10,13-14,16,28H,3-4,6,11-12H2,1-2H3,(H,30,32)/b29-14+
InChIKeyNZDRMEFYWFHWPP-IPPBACCNSA-N
MW450.48 g/mol
LogP5.43
Rot. Bonds9

About 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one

3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one (PubChem CID 90905496) has the molecular formula C23H26F4N4O and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
PubChem CID90905496
Molecular FormulaC23H26F4N4O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
SMILESCCN(CC)CCCNc1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C(F)(F)F
InChIInChI=1S/C23H26F4N4O/c1-3-31(4-2)12-6-11-28-19-10-9-15(13-17(19)23(25,26)27)29-14-16-21-18(24)7-5-8-20(21)30-22(16)32/h5,7-10,13-14,16,28H,3-4,6,11-12H2,1-2H3,(H,30,32)/b29-14+
InChIKeyNZDRMEFYWFHWPP-IPPBACCNSA-N
XLogP5.43
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one (CID 90905496) is 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one is CCN(CC)CCCNc1ccc(/N=C/C2C(=O)Nc3cccc(F)c32)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
The InChIKey is NZDRMEFYWFHWPP-IPPBACCNSA-N. The full InChI is InChI=1S/C23H26F4N4O/c1-3-31(4-2)12-6-11-28-19-10-9-15(13-17(19)23(25,26)27)29-14-16-21-18(24)7-5-8-20(21)30-22(16)32/h5,7-10,13-14,16,28H,3-4,6,11-12H2,1-2H3,(H,30,32)/b29-14+.
What are the key properties of 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one?
3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one has a molecular weight of 450.48 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(diethylamino)propylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90905496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).