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

C24H22F9NO3 — CID 87937559

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

ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 87937559) has the molecular formula C24H22F9NO3 and a molecular weight of 543.43 g/mol. Its IUPAC name is ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• PubChem CID: 87937559
• Molecular Formula: C24H22F9NO3
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• SMILES: CCOC(=O)N1c2cc(C(F)(F)F)ccc2C(C[C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1CC
• InChI: 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/t17?,18-,20-/m1/s1
• InChIKey: WYWDFMSOXHXFJP-PGDXBAMXSA-N
• XLogP: 7.71
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The IUPAC name of ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 87937559) is ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for ethyl (2R)-3-[(2R)-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(C[C@@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1CC.

What is the InChIKey of ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The InChIKey is WYWDFMSOXHXFJP-PGDXBAMXSA-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/t17?,18-,20-/m1/s1.

What are the key properties of ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

ethyl (2R)-3-[(2R)-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 (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 87937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).