[2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate

C42H45Cl2FN2O4 — CID 67287251

About [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate

[2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate (PubChem CID 67287251) has the molecular formula C42H45Cl2FN2O4 and a molecular weight of 731.74 g/mol. Its IUPAC name is [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
• PubChem CID: 67287251
• Molecular Formula: C42H45Cl2FN2O4
• Molecular Weight: 731.74 g/mol
• Exact Mass: 730.27
• IUPAC Name: [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)CC1N(C(c2ccccc2)C(OC(=O)C(C)(C)C)c2ccccc2)C(CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C42H45Cl2FN2O4/c1-40(2,3)23-33-42(29-21-20-27(43)22-31(29)46-38(42)49)34(28-18-13-19-30(44)35(28)45)32(24-48)47(33)36(25-14-9-7-10-15-25)37(26-16-11-8-12-17-26)51-39(50)41(4,5)6/h7-22,32-34,36-37,48H,23-24H2,1-6H3,(H,46,49)
• InChIKey: HJSIZPXJMVFWCS-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.74
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate (CID 67287251) is [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate is CC(C)(C)CC1N(C(c2ccccc2)C(OC(=O)C(C)(C)C)c2ccccc2)C(CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?

The InChIKey is HJSIZPXJMVFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2FN2O4/c1-40(2,3)23-33-42(29-21-20-27(43)22-31(29)46-38(42)49)34(28-18-13-19-30(44)35(28)45)32(24-48)47(33)36(25-14-9-7-10-15-25)37(26-16-11-8-12-17-26)51-39(50)41(4,5)6/h7-22,32-34,36-37,48H,23-24H2,1-6H3,(H,46,49).

What are the key properties of [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate?

[2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate has a molecular weight of 731.74 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl]-1,2-diphenylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67287251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).