ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C24H22F9NO3 — CID 11671117

IUPACethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(CC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1CC
InChIInChI=1S/C24H22F9NO3/c1-3-18-17(11-20(35)12-7-14(23(28,29)30)9-15(8-12)24(31,32)33)16-6-5-13(22(25,26)27)10-19(16)34(18)21(36)37-4-2/h5-10,17-18,20,35H,3-4,11H2,1-2H3
InChIKeyWYWDFMSOXHXFJP-UHFFFAOYSA-N
MW543.43 g/mol
LogP7.71
Rot. Bonds5

About ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 11671117) has the molecular formula C24H22F9NO3 and a molecular weight of 543.43 g/mol. Its IUPAC name is ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID11671117
Molecular FormulaC24H22F9NO3
Molecular Weight543.43 g/mol
Exact Mass543.15
IUPAC Nameethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(CC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1CC
InChIInChI=1S/C24H22F9NO3/c1-3-18-17(11-20(35)12-7-14(23(28,29)30)9-15(8-12)24(31,32)33)16-6-5-13(22(25,26)27)10-19(16)34(18)21(36)37-4-2/h5-10,17-18,20,35H,3-4,11H2,1-2H3
InChIKeyWYWDFMSOXHXFJP-UHFFFAOYSA-N
XLogP7.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 11671117) is ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)N1c2cc(C(F)(F)F)ccc2C(CC(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1CC.
What is the InChIKey of ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is WYWDFMSOXHXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F9NO3/c1-3-18-17(11-20(35)12-7-14(23(28,29)30)9-15(8-12)24(31,32)33)16-6-5-13(22(25,26)27)10-19(16)34(18)21(36)37-4-2/h5-10,17-18,20,35H,3-4,11H2,1-2H3.
What are the key properties of ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 543.43 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11671117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).