3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

C23H24F3N3O — CID 135605381

IUPAC3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCC1CC(C)CN(c2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2C(F)(F)F)C1
InChIInChI=1S/C23H24F3N3O/c1-14-9-15(2)13-29(12-14)21-8-7-16(10-19(21)23(24,25)26)27-11-18-17-5-3-4-6-20(17)28-22(18)30/h3-8,10-11,14-15,28,30H,9,12-13H2,1-2H3/b27-11+
InChIKeyGHGJLMGQHIROEG-LUOAPIJWSA-N
MW415.46 g/mol
LogP6.13
Rot. Bonds3

About 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605381) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605381
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCC1CC(C)CN(c2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2C(F)(F)F)C1
InChIInChI=1S/C23H24F3N3O/c1-14-9-15(2)13-29(12-14)21-8-7-16(10-19(21)23(24,25)26)27-11-18-17-5-3-4-6-20(17)28-22(18)30/h3-8,10-11,14-15,28,30H,9,12-13H2,1-2H3/b27-11+
InChIKeyGHGJLMGQHIROEG-LUOAPIJWSA-N
XLogP6.13
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.13
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-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135605381) is 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is CC1CC(C)CN(c2ccc(/N=C/c3c(O)[nH]c4ccccc34)cc2C(F)(F)F)C1.
What is the InChIKey of 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is GHGJLMGQHIROEG-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-14-9-15(2)13-29(12-14)21-8-7-16(10-19(21)23(24,25)26)27-11-18-17-5-3-4-6-20(17)28-22(18)30/h3-8,10-11,14-15,28,30H,9,12-13H2,1-2H3/b27-11+.
What are the key properties of 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 415.46 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).