(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one

C22H22Cl2FN2O+ — CID 140662308

IUPAC(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one
SMILESCC(C)(C)C[C@H]1[NH+]=C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C22H21Cl2FN2O/c1-21(2,3)10-19-22(15(11-26-19)12-5-4-6-13(23)7-12)14-8-17(25)16(24)9-18(14)27-20(22)28/h4-9,11,15,19H,10H2,1-3H3,(H,27,28)/p+1/t15-,19-,22-/m1/s1
InChIKeyGZRTWSIQAUBSCW-YIFZBPKDSA-O
MW420.34 g/mol
LogP4.08
Rot. Bonds2

About (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one

(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one (PubChem CID 140662308) has the molecular formula C22H22Cl2FN2O+ and a molecular weight of 420.34 g/mol. Its IUPAC name is (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one.

Molecular Properties

Compound Name(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one
PubChem CID140662308
Molecular FormulaC22H22Cl2FN2O+
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one
SMILESCC(C)(C)C[C@H]1[NH+]=C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C22H21Cl2FN2O/c1-21(2,3)10-19-22(15(11-26-19)12-5-4-6-13(23)7-12)14-8-17(25)16(24)9-18(14)27-20(22)28/h4-9,11,15,19H,10H2,1-3H3,(H,27,28)/p+1/t15-,19-,22-/m1/s1
InChIKeyGZRTWSIQAUBSCW-YIFZBPKDSA-O
XLogP4.08
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one with MolForge

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Related Compounds

(3S,4'R)-6-chloro-4'-(3-chlorophenyl)-5-fluoro-2'-methylspiro[1H-indole-3,3'-2,4-dihydropyrrole]-2-one
CID 58254299
(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
CID 69498011
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;methane
CID 158159563
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 159692745
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633
N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966646
(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163993968
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123927101
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 148767604
(3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-(2-cyclopentylethyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309886
(2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluoro-5'-[4-(4-methylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123157132

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one?
The IUPAC name of (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one (CID 140662308) is (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one.
What is the SMILES notation for (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one?
The canonical SMILES for (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one is CC(C)(C)C[C@H]1[NH+]=C[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one?
The InChIKey is GZRTWSIQAUBSCW-YIFZBPKDSA-O. The full InChI is InChI=1S/C22H21Cl2FN2O/c1-21(2,3)10-19-22(15(11-26-19)12-5-4-6-13(23)7-12)14-8-17(25)16(24)9-18(14)27-20(22)28/h4-9,11,15,19H,10H2,1-3H3,(H,27,28)/p+1/t15-,19-,22-/m1/s1.
What are the key properties of (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one?
(2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one has a molecular weight of 420.34 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,4'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5-fluorospiro[1H-indole-3,3'-2,4-dihydropyrrol-1-ium]-2-one is sourced from PubChem (CID 140662308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).