(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C22H22N3O4+ — CID 7093564

IUPAC(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C22H21N3O4/c1-12(26)18-16-17(20(28)25(19(16)27)11-13-7-3-2-4-8-13)22(24-18)14-9-5-6-10-15(14)23-21(22)29/h2-10,12,16-18,24,26H,11H2,1H3,(H,23,29)/p+1/t12-,16+,17+,18+,22+/m1/s1
InChIKeyZSFRKRFMTUJCFH-BVJILQTGSA-O
MW392.44 g/mol
LogP-0.04
Rot. Bonds3

About (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7093564) has the molecular formula C22H22N3O4+ and a molecular weight of 392.44 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7093564
Molecular FormulaC22H22N3O4+
Molecular Weight392.44 g/mol
Exact Mass392.16
IUPAC Name(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C22H21N3O4/c1-12(26)18-16-17(20(28)25(19(16)27)11-13-7-3-2-4-8-13)22(24-18)14-9-5-6-10-15(14)23-21(22)29/h2-10,12,16-18,24,26H,11H2,1H3,(H,23,29)/p+1/t12-,16+,17+,18+,22+/m1/s1
InChIKeyZSFRKRFMTUJCFH-BVJILQTGSA-O
XLogP-0.04
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]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

(1S,3R,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7660359
(1R,3R,3aR,6aS)-5-tert-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
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(1R,3R,3aR,6aS)-5-butyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
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(1R,3R,3aR,6aS)-5-benzyl-1-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7662282
(1R,3R,3aR,6aR)-5-benzyl-1-(hydroxymethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6353084
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
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(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
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(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
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(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
(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
(1S,3R,3aR,6aS)-5'-chloro-5-(3-methoxypropyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646126

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7093564) is (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]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 (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is C[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is ZSFRKRFMTUJCFH-BVJILQTGSA-O. The full InChI is InChI=1S/C22H21N3O4/c1-12(26)18-16-17(20(28)25(19(16)27)11-13-7-3-2-4-8-13)22(24-18)14-9-5-6-10-15(14)23-21(22)29/h2-10,12,16-18,24,26H,11H2,1H3,(H,23,29)/p+1/t12-,16+,17+,18+,22+/m1/s1.
What are the key properties of (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]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 392.44 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]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 7093564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).