[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate

C32H38Cl2FN3O4 — CID 58254097

About [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate

[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate (PubChem CID 58254097) has the molecular formula C32H38Cl2FN3O4 and a molecular weight of 618.58 g/mol. Its IUPAC name is [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
• PubChem CID: 58254097
• Molecular Formula: C32H38Cl2FN3O4
• Molecular Weight: 618.58 g/mol
• Exact Mass: 617.22
• IUPAC Name: [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(OC(=O)CN)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C32H38Cl2FN3O4/c1-31(2,3)15-25-32(21-12-9-18(33)14-23(21)37-30(32)41)27(20-5-4-6-22(34)28(20)35)29(38-25)24(39)13-17-7-10-19(11-8-17)42-26(40)16-36/h4-6,9,12,14,17,19,25,27,29,38H,7-8,10-11,13,15-16,36H2,1-3H3,(H,37,41)/t17?,19?,25-,27+,29+,32+/m1/s1
• InChIKey: XWCOSUXLYLTAHY-XGYPEWBQSA-N
• XLogP: 5.90
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate?

The IUPAC name of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate (CID 58254097) is [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate.

What is the SMILES notation for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate?

The canonical SMILES for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(OC(=O)CN)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate?

The InChIKey is XWCOSUXLYLTAHY-XGYPEWBQSA-N. The full InChI is InChI=1S/C32H38Cl2FN3O4/c1-31(2,3)15-25-32(21-12-9-18(33)14-23(21)37-30(32)41)27(20-5-4-6-22(34)28(20)35)29(38-25)24(39)13-17-7-10-19(11-8-17)42-26(40)16-36/h4-6,9,12,14,17,19,25,27,29,38H,7-8,10-11,13,15-16,36H2,1-3H3,(H,37,41)/t17?,19?,25-,27+,29+,32+/m1/s1.

What are the key properties of [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate?

[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate has a molecular weight of 618.58 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 58254097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).