3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol

C21H21F4N3O2 — CID 135605546

IUPAC3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
SMILESCCN(CCOC)c1ccc(/N=C/c2c(O)[nH]c3ccc(F)cc23)cc1C(F)(F)F
InChIInChI=1S/C21H21F4N3O2/c1-3-28(8-9-30-2)19-7-5-14(11-17(19)21(23,24)25)26-12-16-15-10-13(22)4-6-18(15)27-20(16)29/h4-7,10-12,27,29H,3,8-9H2,1-2H3/b26-12+
InChIKeyRCTVZUPIYLHZLA-RPPGKUMJSA-N
MW423.41 g/mol
LogP5.25
Rot. Bonds7

About 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol

3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol (PubChem CID 135605546) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
PubChem CID135605546
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol
SMILESCCN(CCOC)c1ccc(/N=C/c2c(O)[nH]c3ccc(F)cc23)cc1C(F)(F)F
InChIInChI=1S/C21H21F4N3O2/c1-3-28(8-9-30-2)19-7-5-14(11-17(19)21(23,24)25)26-12-16-15-10-13(22)4-6-18(15)27-20(16)29/h4-7,10-12,27,29H,3,8-9H2,1-2H3/b26-12+
InChIKeyRCTVZUPIYLHZLA-RPPGKUMJSA-N
XLogP5.25
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(3z)-5-[(1-Ethylpiperidin-4-Yl)amino]-3-[(5-Methoxy-1h-Benzimidazol-2-Yl)(Phenyl)methylidene]-1,3-Dihydro-2h-Indol-2-One
CID 135430397
Indirubin deriv. 9b
CID 135434955
Indirubin-3-methoxime
CID 136043836
5-fluoro-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779796
3-(anilinomethylidene)-1H-indol-2-one
CID 417125
3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162664320
Flt3-IN-15
CID 162670691
3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
CID 135405015
N-(4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}phenyl)methanesulfonamide
CID 135418262
3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
CID 135488014
3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol
CID 135543821
3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
CID 135546228

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol (CID 135605546) is 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol is CCN(CCOC)c1ccc(/N=C/c2c(O)[nH]c3ccc(F)cc23)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
The InChIKey is RCTVZUPIYLHZLA-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-3-28(8-9-30-2)19-7-5-14(11-17(19)21(23,24)25)26-12-16-15-10-13(22)4-6-18(15)27-20(16)29/h4-7,10-12,27,29H,3,8-9H2,1-2H3/b26-12+.
What are the key properties of 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol?
3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol has a molecular weight of 423.41 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[ethyl(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-5-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).