3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol

C23H19F3N2O3 — CID 54766406

IUPAC3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol
SMILESOCC(O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)16-5-10-22(27-12-16)31-19-8-6-17(7-9-19)28-13-15(11-18(30)14-29)20-3-1-2-4-21(20)28/h1-10,12-13,18,29-30H,11,14H2
InChIKeyTUQVQNDKUMLTDB-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.73
Rot. Bonds6

About 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol

3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol (PubChem CID 54766406) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol
PubChem CID54766406
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol
SMILESOCC(O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)16-5-10-22(27-12-16)31-19-8-6-17(7-9-19)28-13-15(11-18(30)14-29)20-3-1-2-4-21(20)28/h1-10,12-13,18,29-30H,11,14H2
InChIKeyTUQVQNDKUMLTDB-UHFFFAOYSA-N
XLogP4.73
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol?
The IUPAC name of 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol (CID 54766406) is 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol is OCC(O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12.
What is the InChIKey of 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol?
The InChIKey is TUQVQNDKUMLTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)16-5-10-22(27-12-16)31-19-8-6-17(7-9-19)28-13-15(11-18(30)14-29)20-3-1-2-4-21(20)28/h1-10,12-13,18,29-30H,11,14H2.
What are the key properties of 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol?
3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol has a molecular weight of 428.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propane-1,2-diol is sourced from PubChem (CID 54766406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).