ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate

C26H28Cl2FNO3 — CID 71567994

About ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate

ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate (PubChem CID 71567994) has the molecular formula C26H28Cl2FNO3 and a molecular weight of 492.42 g/mol. Its IUPAC name is ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
• PubChem CID: 71567994
• Molecular Formula: C26H28Cl2FNO3
• Molecular Weight: 492.42 g/mol
• Exact Mass: 491.14
• IUPAC Name: ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C26H28Cl2FNO3/c1-5-33-23(31)17-11-14(13-25(2,3)4)26(21(17)16-7-6-8-19(28)22(16)29)18-10-9-15(27)12-20(18)30-24(26)32/h6-10,12,14,17,21H,5,11,13H2,1-4H3,(H,30,32)/t14-,17-,21-,26+/m0/s1
• InChIKey: OCSOXHLOQNTDSV-FZCNHZFWSA-N
• XLogP: 6.74
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate?

The IUPAC name of ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate (CID 71567994) is ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate.

What is the SMILES notation for ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate?

The canonical SMILES for ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate?

The InChIKey is OCSOXHLOQNTDSV-FZCNHZFWSA-N. The full InChI is InChI=1S/C26H28Cl2FNO3/c1-5-33-23(31)17-11-14(13-25(2,3)4)26(21(17)16-7-6-8-19(28)22(16)29)18-10-9-15(27)12-20(18)30-24(26)32/h6-10,12,14,17,21H,5,11,13H2,1-4H3,(H,30,32)/t14-,17-,21-,26+/m0/s1.

What are the key properties of ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate?

ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate has a molecular weight of 492.42 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 71567994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).