(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one

C22H14F3NO2S — CID 134955283

IUPAC(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1cccs1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)18-10-4-9-17-19(18)26(14-15-6-2-1-3-7-15)20(27)21(17,28)12-11-16-8-5-13-29-16/h1-10,13,28H,14H2/t21-/m0/s1
InChIKeyVQIXMXKAZXJYLU-NRFANRHFSA-N
MW413.42 g/mol
LogP4.55
Rot. Bonds2

About (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one

(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one (PubChem CID 134955283) has the molecular formula C22H14F3NO2S and a molecular weight of 413.42 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one
PubChem CID134955283
Molecular FormulaC22H14F3NO2S
Molecular Weight413.42 g/mol
Exact Mass413.07
IUPAC Name(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1cccs1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)18-10-4-9-17-19(18)26(14-15-6-2-1-3-7-15)20(27)21(17,28)12-11-16-8-5-13-29-16/h1-10,13,28H,14H2/t21-/m0/s1
InChIKeyVQIXMXKAZXJYLU-NRFANRHFSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one (CID 134955283) is (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1cccs1.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one?
The InChIKey is VQIXMXKAZXJYLU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H14F3NO2S/c23-22(24,25)18-10-4-9-17-19(18)26(14-15-6-2-1-3-7-15)20(27)21(17,28)12-11-16-8-5-13-29-16/h1-10,13,28H,14H2/t21-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one?
(3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one has a molecular weight of 413.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-3-(2-thiophen-2-ylethynyl)-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134955283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).