(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

C25H25Cl2F3N2O5 — CID 67226735

IUPAC(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl2N2O3.C2HF3O2/c1-22(2,3)11-17-23(15-8-7-14(25)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-13(24)9-12;3-2(4,5)1(6)7/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29);(H,6,7)/t17-,18+,19+,23?;/m0./s1
InChIKeyPQJHJDXEQLKELT-NLGUOLAXSA-N
MW561.38 g/mol
LogP5.46
Rot. Bonds3

About (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

(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 (PubChem CID 67226735) has the molecular formula C25H25Cl2F3N2O5 and a molecular weight of 561.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67226735
Molecular FormulaC25H25Cl2F3N2O5
Molecular Weight561.38 g/mol
Exact Mass560.11
IUPAC Name(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl2N2O3.C2HF3O2/c1-22(2,3)11-17-23(15-8-7-14(25)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-13(24)9-12;3-2(4,5)1(6)7/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29);(H,6,7)/t17-,18+,19+,23?;/m0./s1
InChIKeyPQJHJDXEQLKELT-NLGUOLAXSA-N
XLogP5.46
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.38
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632730
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632915
(2'S,3R,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123975788
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
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
6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632724
6-bromo-3'-(3-bromophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632492
6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66633081
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 71722774

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is PQJHJDXEQLKELT-NLGUOLAXSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3.C2HF3O2/c1-22(2,3)11-17-23(15-8-7-14(25)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-13(24)9-12;3-2(4,5)1(6)7/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29);(H,6,7)/t17-,18+,19+,23?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 561.38 g/mol, XLogP of 5.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67226735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).