ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid

C27H28Cl2F4N2O5 — CID 159692745

IUPACethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2FN2O3.C2HF3O2/c1-5-33-22(31)21-20(13-7-6-8-14(26)9-13)25(19(30-21)12-24(2,3)4)15-10-17(28)16(27)11-18(15)29-23(25)32;3-2(4,5)1(6)7/h6-11,19-21,30H,5,12H2,1-4H3,(H,29,32);(H,6,7)/t19-,20+,21-,25+;/m1./s1
InChIKeyFJBUZZAHAQLPFL-KECDHWPESA-N
MW607.43 g/mol
LogP6.08
Rot. Bonds4

About ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid

ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159692745) has the molecular formula C27H28Cl2F4N2O5 and a molecular weight of 607.43 g/mol. Its IUPAC name is ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159692745
Molecular FormulaC27H28Cl2F4N2O5
Molecular Weight607.43 g/mol
Exact Mass606.13
IUPAC Nameethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2FN2O3.C2HF3O2/c1-5-33-22(31)21-20(13-7-6-8-14(26)9-13)25(19(30-21)12-24(2,3)4)15-10-17(28)16(27)11-18(15)29-23(25)32;3-2(4,5)1(6)7/h6-11,19-21,30H,5,12H2,1-4H3,(H,29,32);(H,6,7)/t19-,20+,21-,25+;/m1./s1
InChIKeyFJBUZZAHAQLPFL-KECDHWPESA-N
XLogP6.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.43
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498011
ethyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 71723202
(2'R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67226735
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[4-(4-methylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123157132
N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966646
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 148767604
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309511
(2'R,3S,4'R,5'R)-5'-(4-butanoylpiperazine-1-carbonyl)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254153
(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163993968
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123927101

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid (CID 159692745) is ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FJBUZZAHAQLPFL-KECDHWPESA-N. The full InChI is InChI=1S/C25H27Cl2FN2O3.C2HF3O2/c1-5-33-22(31)21-20(13-7-6-8-14(26)9-13)25(19(30-21)12-24(2,3)4)15-10-17(28)16(27)11-18(15)29-23(25)32;3-2(4,5)1(6)7/h6-11,19-21,30H,5,12H2,1-4H3,(H,29,32);(H,6,7)/t19-,20+,21-,25+;/m1./s1.
What are the key properties of ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 607.43 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).