(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one

C24H15F4NO2 — CID 132561595

IUPAC(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccc(F)cc1
InChIInChI=1S/C24H15F4NO2/c25-18-11-9-16(10-12-18)13-14-23(31)19-7-4-8-20(24(26,27)28)21(19)29(22(23)30)15-17-5-2-1-3-6-17/h1-12,31H,15H2/t23-/m0/s1
InChIKeyCYWCVDRJHMCQAB-QHCPKHFHSA-N
MW425.38 g/mol
LogP4.63
Rot. Bonds2

About (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one

(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one (PubChem CID 132561595) has the molecular formula C24H15F4NO2 and a molecular weight of 425.38 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
PubChem CID132561595
Molecular FormulaC24H15F4NO2
Molecular Weight425.38 g/mol
Exact Mass425.10
IUPAC Name(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccc(F)cc1
InChIInChI=1S/C24H15F4NO2/c25-18-11-9-16(10-12-18)13-14-23(31)19-7-4-8-20(24(26,27)28)21(19)29(22(23)30)15-17-5-2-1-3-6-17/h1-12,31H,15H2/t23-/m0/s1
InChIKeyCYWCVDRJHMCQAB-QHCPKHFHSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.63
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-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one (CID 132561595) is (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one is O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)C#Cc1ccc(F)cc1.
What is the InChIKey of (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The InChIKey is CYWCVDRJHMCQAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H15F4NO2/c25-18-11-9-16(10-12-18)13-14-23(31)19-7-4-8-20(24(26,27)28)21(19)29(22(23)30)15-17-5-2-1-3-6-17/h1-12,31H,15H2/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one?
(3S)-1-benzyl-3-[2-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one has a molecular weight of 425.38 g/mol, XLogP of 4.63, 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-(4-fluorophenyl)ethynyl]-3-hydroxy-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 132561595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).