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

C24H16F3NO2 — CID 134955693

IUPAC(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccccc1
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)20-13-7-12-19-21(20)28(16-18-10-5-2-6-11-18)22(29)23(19,30)15-14-17-8-3-1-4-9-17/h1-13,30H,16H2/t23-/m0/s1
InChIKeyOQVNJABNRYGEGZ-QHCPKHFHSA-N
MW407.39 g/mol
LogP4.49
Rot. Bonds2

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

(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one (PubChem CID 134955693) has the molecular formula C24H16F3NO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
PubChem CID134955693
Molecular FormulaC24H16F3NO2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Name(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccccc1
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)20-13-7-12-19-21(20)28(16-18-10-5-2-6-11-18)22(29)23(19,30)15-14-17-8-3-1-4-9-17/h1-13,30H,16H2/t23-/m0/s1
InChIKeyOQVNJABNRYGEGZ-QHCPKHFHSA-N
XLogP4.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-hydroxy-5-methyl-3-(trifluoromethyl)indolin-2-one
CID 49769449
3-(2-Cyclopropylethynyl)-3-hydroxy-1-methyl-indolin-2-one
CID 49777613
3-(2-Cyclopropylethynyl)-3-hydroxy-1,5-dimethyl-indolin-2-one
CID 49777615
6-(3-Hydroxy-1-propynyl)-4-(trifluoromethyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-3-(2-naphthyl)indoline-2-one
CID 11016924
3-Hydroxy-1-phenyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
CID 3289664
1-Benzyl-3-hydroxy-3-phenyl-1,3-dihydro-indol-2-one
CID 11141594
1-Benzyl-3-(3,3-dimethyl-2-oxobutyl)-3-hydroxyindol-2-one
CID 2955435
15-Hydroxy-15-(trifluoromethyl)-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-16-one
CID 2999612
3-Hydroxy-3-(2-(hydroxyimino)propyl)-1-benzylindolin-2-one
CID 9566888
5-[(3R)-1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]-N,N-dimethylpent-4-ynamide
CID 44437969
5-[1-[2-(Diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride
CID 45262325
3-(4-fluoro-3-methylphenyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3830750

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one (CID 134955693) is (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccccc1.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
The InChIKey is OQVNJABNRYGEGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H16F3NO2/c25-24(26,27)20-13-7-12-19-21(20)28(16-18-10-5-2-6-11-18)22(29)23(19,30)15-14-17-8-3-1-4-9-17/h1-13,30H,16H2/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one?
(3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one has a molecular weight of 407.39 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-3-(2-phenylethynyl)-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134955693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).