(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

C20H24ClN3O3S — CID 11910821

IUPAC(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
SMILESCC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)14-13(8-9-28-3)23-20(15(14)18(24)26)11-6-5-7-12(21)16(11)22-19(20)27/h5-7,10,13-15,23H,4,8-9H2,1-3H3,(H,22,27)/t10-,13-,14-,15+,20-/m1/s1
InChIKeyXMNCZZGJRFMWAK-DVFSBPTISA-N
MW421.95 g/mol
LogP2.61
Rot. Bonds5

About (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

(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 (PubChem CID 11910821) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11910821
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name(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
SMILESCC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)14-13(8-9-28-3)23-20(15(14)18(24)26)11-6-5-7-12(21)16(11)22-19(20)27/h5-7,10,13-15,23H,4,8-9H2,1-3H3,(H,22,27)/t10-,13-,14-,15+,20-/m1/s1
InChIKeyXMNCZZGJRFMWAK-DVFSBPTISA-N
XLogP2.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
5-butan-2-yl-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4897875
3-(5-butan-2-yl-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4902474
3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4896180
3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910328
5-cyclopentyl-7'-ethyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4836515
5-butan-2-yl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4871033
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910759
(1S,3S,3aR,6aS)-1-benzyl-5-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910434
(1S,3R,3aR,6aR)-1'-methyl-1-(2-methylsulfanylethyl)-5-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99736997
3-(5-tert-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4971254

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of (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?
The InChIKey is XMNCZZGJRFMWAK-DVFSBPTISA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)14-13(8-9-28-3)23-20(15(14)18(24)26)11-6-5-7-12(21)16(11)22-19(20)27/h5-7,10,13-15,23H,4,8-9H2,1-3H3,(H,22,27)/t10-,13-,14-,15+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.95 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11910821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).