[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone

C22H15F3N2O2 — CID 91470423

IUPAC[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1cc(O)cc(-c2cccc3[nH]cc(CC(F)(F)F)c23)c1
InChIInChI=1S/C22H15F3N2O2/c23-22(24,25)10-16-12-27-19-5-1-4-18(20(16)19)14-7-15(9-17(28)8-14)21(29)13-3-2-6-26-11-13/h1-9,11-12,27-28H,10H2
InChIKeyLEXVXDLTRGOKPQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.27
Rot. Bonds4

About [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone

[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone (PubChem CID 91470423) has the molecular formula C22H15F3N2O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone
PubChem CID91470423
Molecular FormulaC22H15F3N2O2
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1cc(O)cc(-c2cccc3[nH]cc(CC(F)(F)F)c23)c1
InChIInChI=1S/C22H15F3N2O2/c23-22(24,25)10-16-12-27-19-5-1-4-18(20(16)19)14-7-15(9-17(28)8-14)21(29)13-3-2-6-26-11-13/h1-9,11-12,27-28H,10H2
InChIKeyLEXVXDLTRGOKPQ-UHFFFAOYSA-N
XLogP5.27
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone?
The IUPAC name of [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone (CID 91470423) is [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1cc(O)cc(-c2cccc3[nH]cc(CC(F)(F)F)c23)c1.
What is the InChIKey of [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone?
The InChIKey is LEXVXDLTRGOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2/c23-22(24,25)10-16-12-27-19-5-1-4-18(20(16)19)14-7-15(9-17(28)8-14)21(29)13-3-2-6-26-11-13/h1-9,11-12,27-28H,10H2.
What are the key properties of [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone?
[3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone has a molecular weight of 396.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[3-(2,2,2-trifluoroethyl)-1H-indol-4-yl]phenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 91470423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).