1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C25H20F3N3O — CID 1043389

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCc2ccccc2C1
InChIInChI=1S/C25H20F3N3O/c26-25(27,28)19-8-5-9-20(14-19)29-23-21-10-3-4-11-22(21)31(24(23)32)16-30-13-12-17-6-1-2-7-18(17)15-30/h1-11,14H,12-13,15-16H2/b29-23+
InChIKeyWIKKNMOJGPBWRW-BYNJWEBRSA-N
MW435.45 g/mol
LogP5.19
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 1043389) has the molecular formula C25H20F3N3O and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID1043389
Molecular FormulaC25H20F3N3O
Molecular Weight435.45 g/mol
Exact Mass435.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCc2ccccc2C1
InChIInChI=1S/C25H20F3N3O/c26-25(27,28)19-8-5-9-20(14-19)29-23-21-10-3-4-11-22(21)31(24(23)32)16-30-13-12-17-6-1-2-7-18(17)15-30/h1-11,14H,12-13,15-16H2/b29-23+
InChIKeyWIKKNMOJGPBWRW-BYNJWEBRSA-N
XLogP5.19
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-((3-(trifluoromethyl)phenyl)imino)-1,3-dihydro-2H-indol-2-one
CID 1471834
1-(2-Propynyl)-3-{[3-(trifluoromethyl)phenyl]azamethylene}benzo[d]azolidin-2-one
CID 11544426
Indol-2(3H)-one, 1-diethylaminomethyl-3-(3-trifluoromethylphenylimino)-
CID 559521
6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 3514191
1-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-3-phenyliminoindol-2-one
CID 1037776
(3Z)-3-[(3-fluorophenyl)imino]-1-[(4-phenylpiperazin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1249885
(3Z)-3-[(3-fluorophenyl)imino]-1-[(4-methylpiperidin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1250568
3-[(4-fluorophenyl)imino]-1-[(4-methyl-1-piperidinyl)methyl]-1,3-dihydro-2H-indol-2-one
CID 1514613
(3E)-3-[(4-Fluorophenyl)imino]-1-[(piperidin-1-YL)methyl]-2,3-dihydro-1H-indol-2-one
CID 3457995
1-Benzyl-3-(4-fluorophenyl)iminoindol-2-one
CID 60169741
1-Benzyl-3-(2,2,2-trifluoroethylimino)indol-2-one
CID 135034057
3-[(3,4-Dimethylphenyl)azamethylene]-1-(morpholin-4-ylmethyl)benzo[d]azolin-2-one
CID 3556162

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 1043389) is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is WIKKNMOJGPBWRW-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H20F3N3O/c26-25(27,28)19-8-5-9-20(14-19)29-23-21-10-3-4-11-22(21)31(24(23)32)16-30-13-12-17-6-1-2-7-18(17)15-30/h1-11,14H,12-13,15-16H2/b29-23+.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 435.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 1043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).