tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C25H24F9NO3 — CID 11628250

IUPACtert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC[C@@H]1[C@H](C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C(F)(F)F)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H24F9NO3/c1-5-17-19(20(36)12-8-14(24(29,30)31)10-15(9-12)25(32,33)34)16-7-6-13(23(26,27)28)11-18(16)35(17)21(37)38-22(2,3)4/h6-11,17,19-20,36H,5H2,1-4H3/t17-,19-,20?/m1/s1
InChIKeyXMKCIOOBVMLCOS-RIBPFEIKSA-N
MW557.45 g/mol
LogP8.09
Rot. Bonds3

About tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 11628250) has the molecular formula C25H24F9NO3 and a molecular weight of 557.45 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID11628250
Molecular FormulaC25H24F9NO3
Molecular Weight557.45 g/mol
Exact Mass557.16
IUPAC Nametert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC[C@@H]1[C@H](C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C(F)(F)F)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H24F9NO3/c1-5-17-19(20(36)12-8-14(24(29,30)31)10-15(9-12)25(32,33)34)16-7-6-13(23(26,27)28)11-18(16)35(17)21(37)38-22(2,3)4/h6-11,17,19-20,36H,5H2,1-4H3/t17-,19-,20?/m1/s1
InChIKeyXMKCIOOBVMLCOS-RIBPFEIKSA-N
XLogP8.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 11628250) is tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CC[C@@H]1[C@H](C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C(F)(F)F)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is XMKCIOOBVMLCOS-RIBPFEIKSA-N. The full InChI is InChI=1S/C25H24F9NO3/c1-5-17-19(20(36)12-8-14(24(29,30)31)10-15(9-12)25(32,33)34)16-7-6-13(23(26,27)28)11-18(16)35(17)21(37)38-22(2,3)4/h6-11,17,19-20,36H,5H2,1-4H3/t17-,19-,20?/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 557.45 g/mol, XLogP of 8.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11628250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).