tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate

C21H19ClF3NO4 — CID 11189929

IUPACtert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate
SMILESCOc1cc(Cl)ccc1C1C(=O)N(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,3)30-19(28)26-15-9-11(21(23,24)25)5-7-13(15)17(18(26)27)14-8-6-12(22)10-16(14)29-4/h5-10,17H,1-4H3
InChIKeyWDTPZKVJVMWAOQ-UHFFFAOYSA-N
MW441.83 g/mol
LogP5.78
Rot. Bonds2

About tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate

tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate (PubChem CID 11189929) has the molecular formula C21H19ClF3NO4 and a molecular weight of 441.83 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate
PubChem CID11189929
Molecular FormulaC21H19ClF3NO4
Molecular Weight441.83 g/mol
Exact Mass441.10
IUPAC Nametert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate
SMILESCOc1cc(Cl)ccc1C1C(=O)N(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,3)30-19(28)26-15-9-11(21(23,24)25)5-7-13(15)17(18(26)27)14-8-6-12(22)10-16(14)29-4/h5-10,17H,1-4H3
InChIKeyWDTPZKVJVMWAOQ-UHFFFAOYSA-N
XLogP5.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate (CID 11189929) is tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate is COc1cc(Cl)ccc1C1C(=O)N(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate?
The InChIKey is WDTPZKVJVMWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO4/c1-20(2,3)30-19(28)26-15-9-11(21(23,24)25)5-7-13(15)17(18(26)27)14-8-6-12(22)10-16(14)29-4/h5-10,17H,1-4H3.
What are the key properties of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate?
tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate has a molecular weight of 441.83 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-3H-indole-1-carboxylate is sourced from PubChem (CID 11189929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).