3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

C24H17F4N3O — CID 135605135

IUPAC3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESOc1[nH]c2cc(F)ccc2c1/C=N/c1ccc(N2Cc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3O/c25-16-5-7-18-19(23(32)30-21(18)9-16)11-29-17-6-8-22(20(10-17)24(26,27)28)31-12-14-3-1-2-4-15(14)13-31/h1-11,30,32H,12-13H2/b29-11+
InChIKeyOUEQEZUGLPCTET-VPUKRXIYSA-N
MW439.41 g/mol
LogP6.30
Rot. Bonds3

About 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (PubChem CID 135605135) has the molecular formula C24H17F4N3O and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
PubChem CID135605135
Molecular FormulaC24H17F4N3O
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Name3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESOc1[nH]c2cc(F)ccc2c1/C=N/c1ccc(N2Cc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3O/c25-16-5-7-18-19(23(32)30-21(18)9-16)11-29-17-6-8-22(20(10-17)24(26,27)28)31-12-14-3-1-2-4-15(14)13-31/h1-11,30,32H,12-13H2/b29-11+
InChIKeyOUEQEZUGLPCTET-VPUKRXIYSA-N
XLogP6.30
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (CID 135605135) is 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is Oc1[nH]c2cc(F)ccc2c1/C=N/c1ccc(N2Cc3ccccc3C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The InChIKey is OUEQEZUGLPCTET-VPUKRXIYSA-N. The full InChI is InChI=1S/C24H17F4N3O/c25-16-5-7-18-19(23(32)30-21(18)9-16)11-29-17-6-8-22(20(10-17)24(26,27)28)31-12-14-3-1-2-4-15(14)13-31/h1-11,30,32H,12-13H2/b29-11+.
What are the key properties of 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol has a molecular weight of 439.41 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dihydroisoindol-2-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).