2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile

C15H15F3N2S — CID 86709162

IUPAC2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCSCC(C)n1c(C)cc2c(C(F)(F)F)c(C#N)ccc21
InChIInChI=1S/C15H15F3N2S/c1-9-6-12-13(20(9)10(2)8-21-3)5-4-11(7-19)14(12)15(16,17)18/h4-6,10H,8H2,1-3H3
InChIKeyRNBVAGFCAZYDFR-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.76
Rot. Bonds3

About 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile

2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 86709162) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID86709162
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCSCC(C)n1c(C)cc2c(C(F)(F)F)c(C#N)ccc21
InChIInChI=1S/C15H15F3N2S/c1-9-6-12-13(20(9)10(2)8-21-3)5-4-11(7-19)14(12)15(16,17)18/h4-6,10H,8H2,1-3H3
InChIKeyRNBVAGFCAZYDFR-UHFFFAOYSA-N
XLogP4.76
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709160
1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67403809
N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
CID 67405145
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 126694137
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
CID 87386950
2-methyl-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)-3,4-dihydropyridin-6-yl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 89282421
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
CID 70985561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile (CID 86709162) is 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile is CSCC(C)n1c(C)cc2c(C(F)(F)F)c(C#N)ccc21.
What is the InChIKey of 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is RNBVAGFCAZYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-9-6-12-13(20(9)10(2)8-21-3)5-4-11(7-19)14(12)15(16,17)18/h4-6,10H,8H2,1-3H3.
What are the key properties of 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile?
2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 312.36 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 86709162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).