1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

C18H13F3N2O — CID 58694290

IUPAC1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N2O/c1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11/h3-9,24H,2H2,1H3
InChIKeyXEQJCRQDVSCNHG-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.92
Rot. Bonds2

About 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 58694290) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID58694290
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H13F3N2O/c1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11/h3-9,24H,2H2,1H3
InChIKeyXEQJCRQDVSCNHG-UHFFFAOYSA-N
XLogP4.92
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (CID 58694290) is 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is XEQJCRQDVSCNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11/h3-9,24H,2H2,1H3.
What are the key properties of 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?
1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 330.31 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 58694290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).