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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Related Compounds

2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
CID 59426450
1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile
CID 59426299
1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
CID 143511546
N-[4-(3-cyano-1-ethyl-6-hydroxyindol-2-yl)phenyl]cyclopropanecarboxamide
CID 59425200
1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indol-3-amine
CID 70844875
1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
CID 58039094
N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide
CID 162581943
2-(4-chlorophenyl)-1-ethylindole-3-carbonitrile
CID 22689249
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
1,3-diethyl-2-(4-hydroxyphenyl)indol-6-ol
CID 13408386
2-(4-aminophenyl)-1-ethyl-6-(2-methoxyethoxy)indole-3-carbonitrile
CID 59425879
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-phenylpropanamide
CID 25051359

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).