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

C24H17F3N2O3 — CID 54765766

IUPAC5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C(O)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)21-10-9-18(11-15(21)12-28)32-17-7-5-16(6-8-17)29-13-20(23(31)14-30)19-3-1-2-4-22(19)29/h1-11,13,23,30-31H,14H2
InChIKeyMACFDTOBTZJXCF-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.34
Rot. Bonds5

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

5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 54765766) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID54765766
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C(O)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)21-10-9-18(11-15(21)12-28)32-17-7-5-16(6-8-17)29-13-20(23(31)14-30)19-3-1-2-4-22(19)29/h1-11,13,23,30-31H,14H2
InChIKeyMACFDTOBTZJXCF-UHFFFAOYSA-N
XLogP5.34
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 54765766) is 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-n3cc(C(O)CO)c4ccccc43)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MACFDTOBTZJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c25-24(26,27)21-10-9-18(11-15(21)12-28)32-17-7-5-16(6-8-17)29-13-20(23(31)14-30)19-3-1-2-4-22(19)29/h1-11,13,23,30-31H,14H2.
What are the key properties of 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 438.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(1,2-dihydroxyethyl)indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54765766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).