1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C28H28F3N3O2 — CID 11540517

IUPAC1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C28H28F3N3O2/c1-3-33(4-2)17-8-18-36-23-15-13-22(14-16-23)34-25-12-6-5-11-24(25)26(27(34)35)32-21-10-7-9-20(19-21)28(29,30)31/h5-7,9-16,19H,3-4,8,17-18H2,1-2H3/b32-26+
InChIKeyKDXOPJLFWJBVTG-HMZBKAONSA-N
MW495.55 g/mol
LogP6.62
Rot. Bonds9

About 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11540517) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11540517
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C28H28F3N3O2/c1-3-33(4-2)17-8-18-36-23-15-13-22(14-16-23)34-25-12-6-5-11-24(25)26(27(34)35)32-21-10-7-9-20(19-21)28(29,30)31/h5-7,9-16,19H,3-4,8,17-18H2,1-2H3/b32-26+
InChIKeyKDXOPJLFWJBVTG-HMZBKAONSA-N
XLogP6.62
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
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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Related Compounds

(3E)-3-[(4-Methoxyphenyl)imino]-1,3-dihydro-2H-indol-2-one
CID 135406018
Snap 398299
CID 11698643
1-(4-(2-(Diethylamino)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 11677377
1-(3-(3-(Diethylamino)-2-hydroxypropoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 11677898
1-(4-(2-(Dimethylamino)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 11698159
1-(3-(2-(Piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 11712935
1-(3-(2-(Diethylamino)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414042
1-(3-(3-(Pyrrolidin-1-yl)propoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414043
1-(3-(3-(Dimethylamino)propoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414075
1-(2-(2-(Diethylamino)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414120
1-(2-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414137
1-(3-(2-(Dimethylamino)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenylimino)indolin-2-one
CID 44414138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11540517) is 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCN(CC)CCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is KDXOPJLFWJBVTG-HMZBKAONSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-3-33(4-2)17-8-18-36-23-15-13-22(14-16-23)34-25-12-6-5-11-24(25)26(27(34)35)32-21-10-7-9-20(19-21)28(29,30)31/h5-7,9-16,19H,3-4,8,17-18H2,1-2H3/b32-26+.
What are the key properties of 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 495.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethylamino)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11540517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).