(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

C31H35Cl2F3N2O5 — CID 123975788

About (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

(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 (PubChem CID 123975788) has the molecular formula C31H35Cl2F3N2O5 and a molecular weight of 643.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123975788
• Molecular Formula: C31H35Cl2F3N2O5
• Molecular Weight: 643.53 g/mol
• Exact Mass: 642.19
• IUPAC Name: (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
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34Cl2N2O3.C2HF3O2/c1-27(2,3)15-23-29(20-9-8-19(31)12-21(20)32-26(29)35)24(17-6-5-7-18(30)11-17)25(33-23)22(34)10-16-13-28(4,36)14-16;3-2(4,5)1(6)7/h5-9,11-12,16,23-25,33,36H,10,13-15H2,1-4H3,(H,32,35);(H,6,7)/t16?,23-,24-,25-,28?,29+;/m0./s1
• InChIKey: MYPNYQQSWFZLGF-LVTSRRAFSA-N
• XLogP: 6.50
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.53
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is MYPNYQQSWFZLGF-LVTSRRAFSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3.C2HF3O2/c1-27(2,3)15-23-29(20-9-8-19(31)12-21(20)32-26(29)35)24(17-6-5-7-18(30)11-17)25(33-23)22(34)10-16-13-28(4,36)14-16;3-2(4,5)1(6)7/h5-9,11-12,16,23-25,33,36H,10,13-15H2,1-4H3,(H,32,35);(H,6,7)/t16?,23-,24-,25-,28?,29+;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 643.53 g/mol, XLogP of 6.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 123975788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).