(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H27N3O3 — CID 7645978

IUPAC(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)C[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C21H27N3O3/c1-11(2)10-14-15-16(18(26)24(17(15)25)20(3,4)5)21(23-14)12-8-6-7-9-13(12)22-19(21)27/h6-9,11,14-16,23H,10H2,1-5H3,(H,22,27)/t14-,15-,16+,21-/m1/s1
InChIKeyVABQQEZQCVSIKW-YUWJWYLASA-N
MW369.47 g/mol
LogP2.25
Rot. Bonds2

About (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7645978) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)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-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID7645978
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCC(C)C[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C21H27N3O3/c1-11(2)10-14-15-16(18(26)24(17(15)25)20(3,4)5)21(23-14)12-8-6-7-9-13(12)22-19(21)27/h6-9,11,14-16,23H,10H2,1-5H3,(H,22,27)/t14-,15-,16+,21-/m1/s1
InChIKeyVABQQEZQCVSIKW-YUWJWYLASA-N
XLogP2.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4975740
(1S,3R,3aS,6aS)-5-tert-butyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642278
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,3R,3aR,6aS)-5-tert-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910340
(1S,3R,3aR,6aS)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067435
(1S,3R,3aR,6aS)-1-benzyl-5-tert-butyl-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643737
(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(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
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3-(5'-bromo-5-tert-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
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(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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2-[(1R,3S,3aR,6aS)-5-tert-butyl-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910452

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)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-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7645978) is (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)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-tert-butyl-1-(2-methylpropyl)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-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(C)C[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is VABQQEZQCVSIKW-YUWJWYLASA-N. The full InChI is InChI=1S/C21H27N3O3/c1-11(2)10-14-15-16(18(26)24(17(15)25)20(3,4)5)21(23-14)12-8-6-7-9-13(12)22-19(21)27/h6-9,11,14-16,23H,10H2,1-5H3,(H,22,27)/t14-,15-,16+,21-/m1/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 369.47 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-tert-butyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7645978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).