[(1S)-2-[(2'R,3S,4'S,5'R)-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 59549154

IUPAC[(1S)-2-[(2'R,3S,4'S,5'R)-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
SMILESCC(C)(C)C[C@H]1N(C(c2ccccc2)[C@@H](OC(=O)C(C)(C)C)c2ccccc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=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)/t32-,33+,34-,36?,37-,42-/m0/s1
InChIKeyHJSIZPXJMVFWCS-IMQFRRABSA-N
MW731.74 g/mol
LogP9.66
Rot. Bonds8

About [(1S)-2-[(2'R,3S,4'S,5'R)-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

[(1S)-2-[(2'R,3S,4'S,5'R)-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 59549154) has the molecular formula C42H45Cl2FN2O4 and a molecular weight of 731.74 g/mol. Its IUPAC name is [(1S)-2-[(2'R,3S,4'S,5'R)-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[(1S)-2-[(2'R,3S,4'S,5'R)-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 CID59549154
Molecular FormulaC42H45Cl2FN2O4
Molecular Weight731.74 g/mol
Exact Mass730.27
IUPAC Name[(1S)-2-[(2'R,3S,4'S,5'R)-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
SMILESCC(C)(C)C[C@H]1N(C(c2ccccc2)[C@@H](OC(=O)C(C)(C)C)c2ccccc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=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)/t32-,33+,34-,36?,37-,42-/m0/s1
InChIKeyHJSIZPXJMVFWCS-IMQFRRABSA-N
XLogP9.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.74
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[(2'R,3S,4'S,5'R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2'R,3S,4'S,5'R)-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 [(1S)-2-[(2'R,3S,4'S,5'R)-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 59549154) is [(1S)-2-[(2'R,3S,4'S,5'R)-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 [(1S)-2-[(2'R,3S,4'S,5'R)-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 [(1S)-2-[(2'R,3S,4'S,5'R)-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)C[C@H]1N(C(c2ccccc2)[C@@H](OC(=O)C(C)(C)C)c2ccccc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of [(1S)-2-[(2'R,3S,4'S,5'R)-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-IMQFRRABSA-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)/t32-,33+,34-,36?,37-,42-/m0/s1.
What are the key properties of [(1S)-2-[(2'R,3S,4'S,5'R)-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?
[(1S)-2-[(2'R,3S,4'S,5'R)-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 [(1S)-2-[(2'R,3S,4'S,5'R)-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 59549154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).