2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid

C19H12ClF4NO6 — CID 69427073

IUPAC2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCC(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H12ClF4NO6/c1-30-14-5-3-10(20)7-12(14)18(21)11-4-2-9(19(22,23)24)6-13(11)25(16(18)28)17(29)31-8-15(26)27/h2-7H,8H2,1H3,(H,26,27)
InChIKeySBNJLSCCJDOEIM-UHFFFAOYSA-N
MW461.75 g/mol
LogP4.15
Rot. Bonds4

About 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid

2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid (PubChem CID 69427073) has the molecular formula C19H12ClF4NO6 and a molecular weight of 461.75 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
PubChem CID69427073
Molecular FormulaC19H12ClF4NO6
Molecular Weight461.75 g/mol
Exact Mass461.03
IUPAC Name2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCC(=O)O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H12ClF4NO6/c1-30-14-5-3-10(20)7-12(14)18(21)11-4-2-9(19(22,23)24)6-13(11)25(16(18)28)17(29)31-8-15(26)27/h2-7H,8H2,1H3,(H,26,27)
InChIKeySBNJLSCCJDOEIM-UHFFFAOYSA-N
XLogP4.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid (CID 69427073) is 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid is COc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCC(=O)O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid?
The InChIKey is SBNJLSCCJDOEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4NO6/c1-30-14-5-3-10(20)7-12(14)18(21)11-4-2-9(19(22,23)24)6-13(11)25(16(18)28)17(29)31-8-15(26)27/h2-7H,8H2,1H3,(H,26,27).
What are the key properties of 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid?
2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid has a molecular weight of 461.75 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid is sourced from PubChem (CID 69427073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).