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[2-(1H-indol-3-yl)-2-oxoethyl],(Z)-3-[3-(trifluoromethyl)phenyl]prop-

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摘 要: [2-(1H-indol-3-yl)-2-oxoethyl],(Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate,Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C=CC3=CC(=CC=C3)C(F)(F)F,Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)\C=C/C3=CC(=CC=C3)C(F)(F)F,InChI: InChI=1/C20
[Synonyms]

[Structure]
 [2-(1H-indol-3-yl)-2-oxoethyl],(Z)-3-[3-(trifluoromethyl)phenyl]prop-

[ Properties Computed from Structure]
Molecular Weight373.32527 [g/mol]
Molecular FormulaC20H14F3NO3
XLogP4.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count5
Exact Mass373.092578
MonoIsotopic Mass373.092578
Topological Polar Surface Area59.2
Heavy Atom Count27
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl]
(Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C=CC3=CC(=CC=C3)C(F)(F)F
Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)\C=C/C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1/C20H14F3NO3/c21-20(22,
23)14-5-3-4-13(10-14)8-9-19(26)27-12-18(25)16-11-24-17-7-2-1-6-15(16)17/
h1-11,24H,12H2/b9-8-

 
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