(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C20H25ClN3O3S+ — CID 11910291

IUPAC(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)15-14(7-8-28-3)23-20(16(15)18(24)26)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t10-,14+,15-,16+,20-/m1/s1
InChIKeyQISVXPODGKNSJE-FIBZFJQZSA-O
MW422.96 g/mol
LogP1.59
Rot. Bonds5

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

(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910291) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11910291
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)15-14(7-8-28-3)23-20(16(15)18(24)26)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t10-,14+,15-,16+,20-/m1/s1
InChIKeyQISVXPODGKNSJE-FIBZFJQZSA-O
XLogP1.59
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
CID 11910565
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641475
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646110
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910951
3-[(1S,3R,3aS,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 124824884
(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910166
5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896470
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655579
3-[(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910796
(1R,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641192
(1S,3S,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641194
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7640965

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11910291) is (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is QISVXPODGKNSJE-FIBZFJQZSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)15-14(7-8-28-3)23-20(16(15)18(24)26)12-9-11(21)5-6-13(12)22-19(20)27/h5-6,9-10,14-16,23H,4,7-8H2,1-3H3,(H,22,27)/p+1/t10-,14+,15-,16+,20-/m1/s1.
What are the key properties of (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 422.96 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).