(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C43H48Cl2FN3O4 — CID 59549164

IUPAC(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(C)(C)C[C@H]1N(C(c2ccccc2)[C@@H](O)c2ccccc2)[C@@H](COCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C43H48Cl2FN3O4/c1-42(2,3)26-36-43(32-18-17-30(44)25-34(32)47-41(43)51)37(31-15-10-16-33(45)38(31)46)35(27-53-24-21-48-19-22-52-23-20-48)49(36)39(28-11-6-4-7-12-28)40(50)29-13-8-5-9-14-29/h4-18,25,35-37,39-40,50H,19-24,26-27H2,1-3H3,(H,47,51)/t35-,36+,37-,39?,40-,43-/m0/s1
InChIKeyKACIHGVPKHEOFE-OZWOEUDASA-N
MW760.78 g/mol
LogP8.42
Rot. Bonds11

About (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 59549164) has the molecular formula C43H48Cl2FN3O4 and a molecular weight of 760.78 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID59549164
Molecular FormulaC43H48Cl2FN3O4
Molecular Weight760.78 g/mol
Exact Mass759.30
IUPAC Name(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCC(C)(C)C[C@H]1N(C(c2ccccc2)[C@@H](O)c2ccccc2)[C@@H](COCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C43H48Cl2FN3O4/c1-42(2,3)26-36-43(32-18-17-30(44)25-34(32)47-41(43)51)37(31-15-10-16-33(45)38(31)46)35(27-53-24-21-48-19-22-52-23-20-48)49(36)39(28-11-6-4-7-12-28)40(50)29-13-8-5-9-14-29/h4-18,25,35-37,39-40,50H,19-24,26-27H2,1-3H3,(H,47,51)/t35-,36+,37-,39?,40-,43-/m0/s1
InChIKeyKACIHGVPKHEOFE-OZWOEUDASA-N
XLogP8.42
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 59549164) is (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N(C(c2ccccc2)[C@@H](O)c2ccccc2)[C@@H](COCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is KACIHGVPKHEOFE-OZWOEUDASA-N. The full InChI is InChI=1S/C43H48Cl2FN3O4/c1-42(2,3)26-36-43(32-18-17-30(44)25-34(32)47-41(43)51)37(31-15-10-16-33(45)38(31)46)35(27-53-24-21-48-19-22-52-23-20-48)49(36)39(28-11-6-4-7-12-28)40(50)29-13-8-5-9-14-29/h4-18,25,35-37,39-40,50H,19-24,26-27H2,1-3H3,(H,47,51)/t35-,36+,37-,39?,40-,43-/m0/s1.
What are the key properties of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 760.78 g/mol, XLogP of 8.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-[(2S)-2-hydroxy-1,2-diphenylethyl]-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 59549164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).