methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate

C17H10ClF4NO3 — CID 175883383

IUPACmethyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H10ClF4NO3/c1-26-14(24)9-3-2-4-11(18)13(9)16(19)10-6-5-8(17(20,21)22)7-12(10)23-15(16)25/h2-7H,1H3,(H,23,25)
InChIKeyZJUFUTNEUBCLPA-UHFFFAOYSA-N
MW387.72 g/mol
LogP4.31
Rot. Bonds2

About methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate

methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate (PubChem CID 175883383) has the molecular formula C17H10ClF4NO3 and a molecular weight of 387.72 g/mol. Its IUPAC name is methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
PubChem CID175883383
Molecular FormulaC17H10ClF4NO3
Molecular Weight387.72 g/mol
Exact Mass387.03
IUPAC Namemethyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H10ClF4NO3/c1-26-14(24)9-3-2-4-11(18)13(9)16(19)10-6-5-8(17(20,21)22)7-12(10)23-15(16)25/h2-7H,1H3,(H,23,25)
InChIKeyZJUFUTNEUBCLPA-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate?
The IUPAC name of methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate (CID 175883383) is methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate?
The canonical SMILES for methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate is COC(=O)c1cccc(Cl)c1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate?
The InChIKey is ZJUFUTNEUBCLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4NO3/c1-26-14(24)9-3-2-4-11(18)13(9)16(19)10-6-5-8(17(20,21)22)7-12(10)23-15(16)25/h2-7H,1H3,(H,23,25).
What are the key properties of methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate?
methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate has a molecular weight of 387.72 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate is sourced from PubChem (CID 175883383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).