(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H20ClN3O6 — CID 163050833

IUPAC(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C23H20ClN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10-,17-,18+,19-,23+/m1/s1
InChIKeyXSTLMEBUFXOMLV-HLFIYGPGSA-N
MW469.88 g/mol
LogP1.37
Rot. Bonds3

About (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163050833) has the molecular formula C23H20ClN3O6 and a molecular weight of 469.88 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]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,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163050833
Molecular FormulaC23H20ClN3O6
Molecular Weight469.88 g/mol
Exact Mass469.10
IUPAC Name(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIInChI=1S/C23H20ClN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10-,17-,18+,19-,23+/m1/s1
InChIKeyXSTLMEBUFXOMLV-HLFIYGPGSA-N
XLogP1.37
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]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

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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 98658438
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41092014
3-[(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 125268449
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658706
(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163068120
5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4907950
3-[(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 40825376
3-[5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839209
(1S,3R,3aR,6aS)-5'-fluoro-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41076674
(1R,3S,3aR,6aS)-5'-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 51529001
(1R,3R,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29094133
5'-chloro-1-(1-hydroxyethyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4839752

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]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,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163050833) is (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]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,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]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,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12.
What is the InChIKey of (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is XSTLMEBUFXOMLV-HLFIYGPGSA-N. The full InChI is InChI=1S/C23H20ClN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10-,17-,18+,19-,23+/m1/s1.
What are the key properties of (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 469.88 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163050833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).