5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C25H19F3N2O3 — CID 54766096

IUPAC5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30/h1-10,12,14,19,31-32H,11,15H2/t19-/m0/s1
InChIKeyYMWDVSRNOFBQAL-IBGZPJMESA-N
MW452.43 g/mol
LogP5.21
Rot. Bonds6

About 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 54766096) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID54766096
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30/h1-10,12,14,19,31-32H,11,15H2/t19-/m0/s1
InChIKeyYMWDVSRNOFBQAL-IBGZPJMESA-N
XLogP5.21
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 54766096) is 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4ccccc43)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YMWDVSRNOFBQAL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-18(6-8-20)30-14-17(11-19(32)15-31)22-3-1-2-4-24(22)30/h1-10,12,14,19,31-32H,11,15H2/t19-/m0/s1.
What are the key properties of 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 452.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54766096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).