(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H24ClN3O4S — CID 124783629

IUPAC(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12
InChIInChI=1S/C21H24ClN3O4S/c1-30-9-7-14-15-16(19(27)25(18(15)26)10-11-4-3-8-29-11)21(24-14)12-5-2-6-13(22)17(12)23-20(21)28/h2,5-6,11,14-16,24H,3-4,7-10H2,1H3,(H,23,28)/t11-,14+,15-,16+,21+/m1/s1
InChIKeyRHYOENXZKCWYKI-XKGKIKJVSA-N
MW449.96 g/mol
LogP1.99
Rot. Bonds5

About (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 124783629) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID124783629
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12
InChIInChI=1S/C21H24ClN3O4S/c1-30-9-7-14-15-16(19(27)25(18(15)26)10-11-4-3-8-29-11)21(24-14)12-5-2-6-13(22)17(12)23-20(21)28/h2,5-6,11,14-16,24H,3-4,7-10H2,1H3,(H,23,28)/t11-,14+,15-,16+,21+/m1/s1
InChIKeyRHYOENXZKCWYKI-XKGKIKJVSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

2-[(1S,3S,3aS,6aS)-7'-chloro-2',4,6-trioxo-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 98451266
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910821
(1S,3S,3aS,6aR)-7'-chloro-1-methyl-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7710933
3-[(1S,3R,3aR,6aR)-5'-chloro-2',4,6-trioxo-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100849125
(1S,3R,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883354
(1R,3S,3aR,6aS)-6',7'-dimethyl-1-(2-methylsulfanylethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883360
(1S,3R,3aR,6aR)-1-(2-methylsulfanylethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6352382
3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910326
(5S)-5-(2-methylsulfanylethyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazolidine-2,4-dione
CID 7619116
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642278
(1R,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40977359
5-(3-chloro-4-fluorophenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4892015

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 124783629) is (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12.
What is the InChIKey of (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is RHYOENXZKCWYKI-XKGKIKJVSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-30-9-7-14-15-16(19(27)25(18(15)26)10-11-4-3-8-29-11)21(24-14)12-5-2-6-13(22)17(12)23-20(21)28/h2,5-6,11,14-16,24H,3-4,7-10H2,1H3,(H,23,28)/t11-,14+,15-,16+,21+/m1/s1.
What are the key properties of (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 449.96 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-7'-chloro-1-(2-methylsulfanylethyl)-5-[[(2R)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 124783629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).