(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one

C24H20F3NO2 — CID 134955284

IUPAC(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#CC1=CCCCC1
InChIInChI=1S/C24H20F3NO2/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/h2,5-8,10-13,30H,1,3-4,9,16H2/t23-/m0/s1
InChIKeyLXKPXXHDOZJYGQ-QHCPKHFHSA-N
MW411.42 g/mol
LogP4.94
Rot. Bonds2

About (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one

(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one (PubChem CID 134955284) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
PubChem CID134955284
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Name(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#CC1=CCCCC1
InChIInChI=1S/C24H20F3NO2/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/h2,5-8,10-13,30H,1,3-4,9,16H2/t23-/m0/s1
InChIKeyLXKPXXHDOZJYGQ-QHCPKHFHSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.94
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-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one (CID 134955284) is (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#CC1=CCCCC1.
What is the InChIKey of (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The InChIKey is LXKPXXHDOZJYGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20F3NO2/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/h2,5-8,10-13,30H,1,3-4,9,16H2/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
(3S)-1-benzyl-3-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one has a molecular weight of 411.42 g/mol, XLogP of 4.94, 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-[2-(cyclohexen-1-yl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134955284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).