(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

C24H25N3O3 — CID 11910434

IUPAC(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
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O3/c1-3-14(2)27-21(28)19-18(13-15-9-5-4-6-10-15)26-24(20(19)22(27)29)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
InChIKeyHLDAZIGKCCKODR-XHKMYDCCSA-N
MW403.48 g/mol
LogP2.45
Rot. Bonds4

About (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

(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 (PubChem CID 11910434) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11910434
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(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
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O3/c1-3-14(2)27-21(28)19-18(13-15-9-5-4-6-10-15)26-24(20(19)22(27)29)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
InChIKeyHLDAZIGKCCKODR-XHKMYDCCSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555191
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
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
(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910171
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555096
(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555192
(1R,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690672
5-butan-2-yl-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 4898760
(1R,3R,3aR,6aS)-5-[(2R)-butan-2-yl]-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 51555175
(1R,3S,3aR,6aS)-1-benzyl-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910077
1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is HLDAZIGKCCKODR-XHKMYDCCSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-14(2)27-21(28)19-18(13-15-9-5-4-6-10-15)26-24(20(19)22(27)29)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 (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?
(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 has a molecular weight of 403.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11910434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).