(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride

C28H33Cl3F2N2O4 — CID 159203324

IUPAC(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.Cl
InChIInChI=1S/C28H32Cl2F2N2O4.ClH/c1-27(2,3)12-23-28(16-10-20(32)18(30)11-21(16)33-26(28)38)24(14-7-8-19(31)17(29)9-14)25(34-23)22(37)6-4-5-15(36)13-35;/h7-11,15,23-25,34-36H,4-6,12-13H2,1-3H3,(H,33,38);1H/t15-,23+,24-,25-,28-;/m0./s1
InChIKeyCRDGIHANLCAIDT-MEBBNBLOSA-N
MW605.94 g/mol
LogP5.54
Rot. Bonds8

About (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride

(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride (PubChem CID 159203324) has the molecular formula C28H33Cl3F2N2O4 and a molecular weight of 605.94 g/mol. Its IUPAC name is (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride.

Molecular Properties

Compound Name(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
PubChem CID159203324
Molecular FormulaC28H33Cl3F2N2O4
Molecular Weight605.94 g/mol
Exact Mass604.15
IUPAC Name(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.Cl
InChIInChI=1S/C28H32Cl2F2N2O4.ClH/c1-27(2,3)12-23-28(16-10-20(32)18(30)11-21(16)33-26(28)38)24(14-7-8-19(31)17(29)9-14)25(34-23)22(37)6-4-5-15(36)13-35;/h7-11,15,23-25,34-36H,4-6,12-13H2,1-3H3,(H,33,38);1H/t15-,23+,24-,25-,28-;/m0./s1
InChIKeyCRDGIHANLCAIDT-MEBBNBLOSA-N
XLogP5.54
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.94
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride with MolForge

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Related Compounds

3-[(2S)-6-[(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-hydroxy-6-oxohexoxy]-3-oxopropanoic acid;hydrochloride
CID 159212272
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25000760
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309511
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254354
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[(2S)-2,3-dihydroxypropyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(2S)-2-hydroxybutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 158338083
(2'R,3S,3'R,5'R)-6-chloro-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-3'-(3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59343764
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-5-fluoro-2'-(2-thiophen-3-ylethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
CID 161401124
(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 143648291
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4R)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25053948
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-N-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]ethyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25002606
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(5R)-5,6-dihydroxyhexyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
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(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The IUPAC name of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride (CID 159203324) is (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride.
What is the SMILES notation for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The canonical SMILES for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride is CC(C)(C)C[C@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.Cl.
What is the InChIKey of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
The InChIKey is CRDGIHANLCAIDT-MEBBNBLOSA-N. The full InChI is InChI=1S/C28H32Cl2F2N2O4.ClH/c1-27(2,3)12-23-28(16-10-20(32)18(30)11-21(16)33-26(28)38)24(14-7-8-19(31)17(29)9-14)25(34-23)22(37)6-4-5-15(36)13-35;/h7-11,15,23-25,34-36H,4-6,12-13H2,1-3H3,(H,33,38);1H/t15-,23+,24-,25-,28-;/m0./s1.
What are the key properties of (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride?
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride has a molecular weight of 605.94 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'R,5'R)-6-chloro-4'-(3-chloro-4-fluorophenyl)-5'-[(5S)-5,6-dihydroxyhexanoyl]-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride is sourced from PubChem (CID 159203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).