2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile

C19H15F3N2OS — CID 71056990

IUPAC2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
SMILESCC(C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1Sc1ccccc1
InChIInChI=1S/C19H15F3N2OS/c1-18(2,25)17-16(26-12-6-4-3-5-7-12)13-8-11(10-23)14(19(20,21)22)9-15(13)24-17/h3-9,24-25H,1-2H3
InChIKeyIASKUHRKRGOGDI-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.44
Rot. Bonds3

About 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile

2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile (PubChem CID 71056990) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
PubChem CID71056990
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
SMILESCC(C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1Sc1ccccc1
InChIInChI=1S/C19H15F3N2OS/c1-18(2,25)17-16(26-12-6-4-3-5-7-12)13-8-11(10-23)14(19(20,21)22)9-15(13)24-17/h3-9,24-25H,1-2H3
InChIKeyIASKUHRKRGOGDI-UHFFFAOYSA-N
XLogP5.44
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile (CID 71056990) is 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile is CC(C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1Sc1ccccc1.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile?
The InChIKey is IASKUHRKRGOGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c1-18(2,25)17-16(26-12-6-4-3-5-7-12)13-8-11(10-23)14(19(20,21)22)9-15(13)24-17/h3-9,24-25H,1-2H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile?
2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile has a molecular weight of 376.40 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 71056990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).