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

C21H18ClF4NO4 — CID 11363145

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

tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 11363145) has the molecular formula C21H18ClF4NO4 and a molecular weight of 459.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
• PubChem CID: 11363145
• Molecular Formula: C21H18ClF4NO4
• Molecular Weight: 459.82 g/mol
• Exact Mass: 459.09
• IUPAC Name: tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
• SMILES: COc1cc(Cl)ccc1[C@]1(F)C(=O)N(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C21H18ClF4NO4/c1-19(2,3)31-18(29)27-15-9-11(21(24,25)26)5-7-13(15)20(23,17(27)28)14-8-6-12(22)10-16(14)30-4/h5-10H,1-4H3/t20-/m0/s1
• InChIKey: WSWLOQYEQGRWKJ-FQEVSTJZSA-N
• XLogP: 5.86
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate (CID 11363145) is tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate is COc1cc(Cl)ccc1[C@]1(F)C(=O)N(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?

The InChIKey is WSWLOQYEQGRWKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClF4NO4/c1-19(2,3)31-18(29)27-15-9-11(21(24,25)26)5-7-13(15)20(23,17(27)28)14-8-6-12(22)10-16(14)30-4/h5-10H,1-4H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?

tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 459.82 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 11363145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).