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

C22H20F3NO2 — CID 134955516

IUPAC(3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESCCCCC#C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C22H20F3NO2/c1-2-3-4-8-14-21(28)17-12-9-13-18(22(23,24)25)19(17)26(20(21)27)15-16-10-6-5-7-11-16/h5-7,9-13,28H,2-4,15H2,1H3/t21-/m0/s1
InChIKeyNQPMVTPZKJQBRH-NRFANRHFSA-N
MW387.40 g/mol
LogP4.63
Rot. Bonds4

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

(3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one (PubChem CID 134955516) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one
PubChem CID134955516
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one
SMILESCCCCC#C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C22H20F3NO2/c1-2-3-4-8-14-21(28)17-12-9-13-18(22(23,24)25)19(17)26(20(21)27)15-16-10-6-5-7-11-16/h5-7,9-13,28H,2-4,15H2,1H3/t21-/m0/s1
InChIKeyNQPMVTPZKJQBRH-NRFANRHFSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one (CID 134955516) is (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one is CCCCC#C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C(F)(F)F)cccc21.
What is the InChIKey of (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one?
The InChIKey is NQPMVTPZKJQBRH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-3-4-8-14-21(28)17-12-9-13-18(22(23,24)25)19(17)26(20(21)27)15-16-10-6-5-7-11-16/h5-7,9-13,28H,2-4,15H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one?
(3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one has a molecular weight of 387.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hex-1-ynyl-3-hydroxy-7-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 134955516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).