[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate

C18H12F3NO4 — CID 57250127

IUPAC[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)c2ccccc2)c2ccc(O)c(C(F)(F)F)c12
InChIInChI=1S/C18H12F3NO4/c1-10(23)26-14-9-22(17(25)11-5-3-2-4-6-11)12-7-8-13(24)16(15(12)14)18(19,20)21/h2-9,24H,1H3
InChIKeyZXEZFDIMMZXFNG-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.98
Rot. Bonds2

About [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate

[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate (PubChem CID 57250127) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate.

Molecular Properties

Compound Name[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate
PubChem CID57250127
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate
SMILESCC(=O)Oc1cn(C(=O)c2ccccc2)c2ccc(O)c(C(F)(F)F)c12
InChIInChI=1S/C18H12F3NO4/c1-10(23)26-14-9-22(17(25)11-5-3-2-4-6-11)12-7-8-13(24)16(15(12)14)18(19,20)21/h2-9,24H,1H3
InChIKeyZXEZFDIMMZXFNG-UHFFFAOYSA-N
XLogP3.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-benzoyl-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 19696994
[3-hydroxy-2-(trifluoromethyl)phenyl] acetate
CID 164772519
2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 19696997
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
CID 157142178
(3-amino-4-methylindol-1-yl)-phenylmethanone
CID 101141428
(2-hydroxy-5-phenylphenyl) acetate
CID 19755516
(1-benzyl-4-chloroindol-3-yl) acetate
CID 54753129
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 135057575
(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
CID 87177872
[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone
CID 4672022
tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
CID 166107028
triphenylen-1-yl acetate
CID 87276472

Frequently Asked Questions

What is the IUPAC name of [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate?
The IUPAC name of [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate (CID 57250127) is [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate.
What is the SMILES notation for [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate?
The canonical SMILES for [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate is CC(=O)Oc1cn(C(=O)c2ccccc2)c2ccc(O)c(C(F)(F)F)c12.
What is the InChIKey of [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate?
The InChIKey is ZXEZFDIMMZXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c1-10(23)26-14-9-22(17(25)11-5-3-2-4-6-11)12-7-8-13(24)16(15(12)14)18(19,20)21/h2-9,24H,1H3.
What are the key properties of [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate?
[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate has a molecular weight of 363.29 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate is sourced from PubChem (CID 57250127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).