(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol

C24H20F3NO3 — CID 54767341

IUPAC(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)17-5-9-20(10-6-17)31-21-11-7-18(8-12-21)28-14-16(13-19(30)15-29)22-3-1-2-4-23(22)28/h1-12,14,19,29-30H,13,15H2/t19-/m0/s1
InChIKeyQOWVFXDWLNUSCL-IBGZPJMESA-N
MW427.42 g/mol
LogP5.34
Rot. Bonds6

About (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol

(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol (PubChem CID 54767341) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol
PubChem CID54767341
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)17-5-9-20(10-6-17)31-21-11-7-18(8-12-21)28-14-16(13-19(30)15-29)22-3-1-2-4-23(22)28/h1-12,14,19,29-30H,13,15H2/t19-/m0/s1
InChIKeyQOWVFXDWLNUSCL-IBGZPJMESA-N
XLogP5.34
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol (CID 54767341) is (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol is OC[C@@H](O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.
What is the InChIKey of (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol?
The InChIKey is QOWVFXDWLNUSCL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)17-5-9-20(10-6-17)31-21-11-7-18(8-12-21)28-14-16(13-19(30)15-29)22-3-1-2-4-23(22)28/h1-12,14,19,29-30H,13,15H2/t19-/m0/s1.
What are the key properties of (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol?
(2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol has a molecular weight of 427.42 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]indol-3-yl]propane-1,2-diol is sourced from PubChem (CID 54767341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).