(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one

C21H18F3NO2 — CID 134955279

IUPAC(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESCCCCN1C(=O)[C@](O)(C#Cc2ccccc2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C21H18F3NO2/c1-2-3-14-25-18-16(10-7-11-17(18)21(22,23)24)20(27,19(25)26)13-12-15-8-5-4-6-9-15/h4-11,27H,2-3,14H2,1H3/t20-/m0/s1
InChIKeyJYRZCSQMSAVVRJ-FQEVSTJZSA-N
MW373.37 g/mol
LogP4.09
Rot. Bonds3

About (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one

(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one (PubChem CID 134955279) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
PubChem CID134955279
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESCCCCN1C(=O)[C@](O)(C#Cc2ccccc2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C21H18F3NO2/c1-2-3-14-25-18-16(10-7-11-17(18)21(22,23)24)20(27,19(25)26)13-12-15-8-5-4-6-9-15/h4-11,27H,2-3,14H2,1H3/t20-/m0/s1
InChIKeyJYRZCSQMSAVVRJ-FQEVSTJZSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one (CID 134955279) is (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one is CCCCN1C(=O)[C@](O)(C#Cc2ccccc2)c2cccc(C(F)(F)F)c21.
What is the InChIKey of (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The InChIKey is JYRZCSQMSAVVRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-2-3-14-25-18-16(10-7-11-17(18)21(22,23)24)20(27,19(25)26)13-12-15-8-5-4-6-9-15/h4-11,27H,2-3,14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
(3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one has a molecular weight of 373.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134955279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).