diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate

C29H31Cl2FN2O6 — CID 134942601

IUPACdiethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](CC(C)C)[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(C(C)=O)c1cc(Cl)c(F)cc12
InChIInChI=1S/C29H31Cl2FN2O6/c1-6-39-26(37)29(27(38)40-7-2)28(19-13-21(32)20(31)14-23(19)34(16(5)35)25(28)36)24(22(33-29)11-15(3)4)17-9-8-10-18(30)12-17/h8-10,12-15,22,24,33H,6-7,11H2,1-5H3/t22-,24-,28-/m1/s1
InChIKeyHSJLHMGPUQTVID-MBEZDYHHSA-N
MW593.48 g/mol
LogP4.93
Rot. Bonds7

About diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate

diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate (PubChem CID 134942601) has the molecular formula C29H31Cl2FN2O6 and a molecular weight of 593.48 g/mol. Its IUPAC name is diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
PubChem CID134942601
Molecular FormulaC29H31Cl2FN2O6
Molecular Weight593.48 g/mol
Exact Mass592.15
IUPAC Namediethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](CC(C)C)[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(C(C)=O)c1cc(Cl)c(F)cc12
InChIInChI=1S/C29H31Cl2FN2O6/c1-6-39-26(37)29(27(38)40-7-2)28(19-13-21(32)20(31)14-23(19)34(16(5)35)25(28)36)24(22(33-29)11-15(3)4)17-9-8-10-18(30)12-17/h8-10,12-15,22,24,33H,6-7,11H2,1-5H3/t22-,24-,28-/m1/s1
InChIKeyHSJLHMGPUQTVID-MBEZDYHHSA-N
XLogP4.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The IUPAC name of diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate (CID 134942601) is diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate.
What is the SMILES notation for diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The canonical SMILES for diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](CC(C)C)[C@@H](c2cccc(Cl)c2)[C@]12C(=O)N(C(C)=O)c1cc(Cl)c(F)cc12.
What is the InChIKey of diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
The InChIKey is HSJLHMGPUQTVID-MBEZDYHHSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O6/c1-6-39-26(37)29(27(38)40-7-2)28(19-13-21(32)20(31)14-23(19)34(16(5)35)25(28)36)24(22(33-29)11-15(3)4)17-9-8-10-18(30)12-17/h8-10,12-15,22,24,33H,6-7,11H2,1-5H3/t22-,24-,28-/m1/s1.
What are the key properties of diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate?
diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate has a molecular weight of 593.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate is sourced from PubChem (CID 134942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).