[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate

C16H15F3N2O2 — CID 24984620

IUPAC[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1ccc2c(C(F)(F)F)c(C#N)ccc21
InChIInChI=1S/C16H15F3N2O2/c1-15(2,3)8-13(22)23-21-7-6-11-12(21)5-4-10(9-20)14(11)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyQCMAWDKSQGKPRH-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.92
Rot. Bonds2

About [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate

[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate (PubChem CID 24984620) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
PubChem CID24984620
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1ccc2c(C(F)(F)F)c(C#N)ccc21
InChIInChI=1S/C16H15F3N2O2/c1-15(2,3)8-13(22)23-21-7-6-11-12(21)5-4-10(9-20)14(11)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyQCMAWDKSQGKPRH-UHFFFAOYSA-N
XLogP3.92
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanoindol-1-yl) propanoate
CID 142782019
(4-cyanoindol-1-yl) butanoate
CID 142782018
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 126694137
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984146
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709160
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 143654062
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67403809
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556

Frequently Asked Questions

What is the IUPAC name of [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate (CID 24984620) is [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)On1ccc2c(C(F)(F)F)c(C#N)ccc21.
What is the InChIKey of [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate?
The InChIKey is QCMAWDKSQGKPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-15(2,3)8-13(22)23-21-7-6-11-12(21)5-4-10(9-20)14(11)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate?
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate has a molecular weight of 324.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 24984620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).