4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

C23H18F4N4O — CID 135605190

IUPAC4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(F)c2c1/C=N/c1ccc(NCCc2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N4O/c24-18-2-1-3-20-21(18)16(22(32)31-20)13-30-15-4-5-19(17(12-15)23(25,26)27)29-11-8-14-6-9-28-10-7-14/h1-7,9-10,12-13,29,31-32H,8,11H2/b30-13+
InChIKeyBZDOEEMDKICYFT-VVEOGCPPSA-N
MW442.42 g/mol
LogP5.83
Rot. Bonds6

About 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605190) has the molecular formula C23H18F4N4O and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605190
Molecular FormulaC23H18F4N4O
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(F)c2c1/C=N/c1ccc(NCCc2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N4O/c24-18-2-1-3-20-21(18)16(22(32)31-20)13-30-15-4-5-19(17(12-15)23(25,26)27)29-11-8-14-6-9-28-10-7-14/h1-7,9-10,12-13,29,31-32H,8,11H2/b30-13+
InChIKeyBZDOEEMDKICYFT-VVEOGCPPSA-N
XLogP5.83
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135605190) is 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is Oc1[nH]c2cccc(F)c2c1/C=N/c1ccc(NCCc2ccncc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is BZDOEEMDKICYFT-VVEOGCPPSA-N. The full InChI is InChI=1S/C23H18F4N4O/c24-18-2-1-3-20-21(18)16(22(32)31-20)13-30-15-4-5-19(17(12-15)23(25,26)27)29-11-8-14-6-9-28-10-7-14/h1-7,9-10,12-13,29,31-32H,8,11H2/b30-13+.
What are the key properties of 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 442.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(2-pyridin-4-ylethylamino)-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).