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

C24H20F9NO3 — CID 11685291

IUPACethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@H](CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1CC
InChIInChI=1S/C24H20F9NO3/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/h5-10,17-18H,3-4,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyONCDCKUUWUDUDO-ZWKOTPCHSA-N
MW541.41 g/mol
LogP7.85
Rot. Bonds5

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

ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 11685291) has the molecular formula C24H20F9NO3 and a molecular weight of 541.41 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID11685291
Molecular FormulaC24H20F9NO3
Molecular Weight541.41 g/mol
Exact Mass541.13
IUPAC Nameethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@H](CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1CC
InChIInChI=1S/C24H20F9NO3/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/h5-10,17-18H,3-4,11H2,1-2H3/t17-,18+/m0/s1
InChIKeyONCDCKUUWUDUDO-ZWKOTPCHSA-N
XLogP7.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937559
ethyl 3-formyl-2-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937607
tert-butyl (2R)-3-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937548
ethyl 3-amino-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloropyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90956270
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90982772
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 142945267
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 11685291) is ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@H](CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1CC.
What is the InChIKey of ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ONCDCKUUWUDUDO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H20F9NO3/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/h5-10,17-18H,3-4,11H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 541.41 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11685291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).