(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

C24H25N3O3 — CID 7094058

IUPAC(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
SMILESCC[C@@H](C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14-,18+,19+,20-,24+/m1/s1
InChIKeyIBXANRPQRNBPCR-ZKSZURHHSA-N
MW403.48 g/mol
LogP2.65
Rot. Bonds4

About (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

(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 (PubChem CID 7094058) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7094058
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(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
SMILESCC[C@@H](C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14-,18+,19+,20-,24+/m1/s1
InChIKeyIBXANRPQRNBPCR-ZKSZURHHSA-N
XLogP2.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1R,3S,3aR,6aS)-5-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655532
(1R,3R,3aR,6aS)-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506655
(1S,3R,3aR,6aR)-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 163080796
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 73400448
(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11878598
(1S,3R,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 99981903
(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 7094058) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H]1N[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-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is IBXANRPQRNBPCR-ZKSZURHHSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14-,18+,19+,20-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7094058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).