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

C25H26BrN3O3 — CID 92508432

IUPAC(1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)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)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H26BrN3O3/c1-14(2)12-19-20-21(23(31)29(22(20)30)11-10-15-6-4-3-5-7-15)25(28-19)17-13-16(26)8-9-18(17)27-24(25)32/h3-9,13-14,19-21,28H,10-12H2,1-2H3,(H,27,32)/t19-,20+,21-,25-/m0/s1
InChIKeyJTSKRTIWWUSERX-PDFGSZSQSA-N
MW496.41 g/mol
LogP3.46
Rot. Bonds5

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

(1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 92508432) has the molecular formula C25H26BrN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID92508432
Molecular FormulaC25H26BrN3O3
Molecular Weight496.41 g/mol
Exact Mass495.12
IUPAC Name(1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)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)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C25H26BrN3O3/c1-14(2)12-19-20-21(23(31)29(22(20)30)11-10-15-6-4-3-5-7-15)25(28-19)17-13-16(26)8-9-18(17)27-24(25)32/h3-9,13-14,19-21,28H,10-12H2,1-2H3,(H,27,32)/t19-,20+,21-,25-/m0/s1
InChIKeyJTSKRTIWWUSERX-PDFGSZSQSA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 92508432) is (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)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,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)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)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is JTSKRTIWWUSERX-PDFGSZSQSA-N. The full InChI is InChI=1S/C25H26BrN3O3/c1-14(2)12-19-20-21(23(31)29(22(20)30)11-10-15-6-4-3-5-7-15)25(28-19)17-13-16(26)8-9-18(17)27-24(25)32/h3-9,13-14,19-21,28H,10-12H2,1-2H3,(H,27,32)/t19-,20+,21-,25-/m0/s1.
What are the key properties of (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 496.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5'-bromo-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 92508432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).