5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C18H20BrN3O3 — CID 4897667

IUPAC5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCC(C)N1C(=O)C2C(C)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O
InChIInChI=1S/C18H20BrN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25)
InChIKeyUSHOXFDLHHVRMJ-UHFFFAOYSA-N
MW406.28 g/mol
LogP1.99
Rot. Bonds2

About 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4897667) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4897667
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCC(C)N1C(=O)C2C(C)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O
InChIInChI=1S/C18H20BrN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25)
InChIKeyUSHOXFDLHHVRMJ-UHFFFAOYSA-N
XLogP1.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 51.99
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

(1S,3S,3aR,6aS)-5'-bromo-5-[(2S)-butan-2-yl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774672
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910951
(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,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
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646110
(1R,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910197
5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896470
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-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 98655579
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910633
3-[(1S,3R,3aS,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 124824884
2-[(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 51555080

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4897667) is 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCC(C)N1C(=O)C2C(C)NC3(C(=O)Nc4ccc(Br)cc43)C2C1=O.
What is the InChIKey of 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is USHOXFDLHHVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-4-8(2)22-15(23)13-9(3)21-18(14(13)16(22)24)11-7-10(19)5-6-12(11)20-17(18)25/h5-9,13-14,21H,4H2,1-3H3,(H,20,25).
What are the key properties of 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 406.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-5-butan-2-yl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4897667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).