methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C33H45BrN2O3Si — CID 15940444

About methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 15940444) has the molecular formula C33H45BrN2O3Si and a molecular weight of 625.72 g/mol. Its IUPAC name is methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 15940444
• Molecular Formula: C33H45BrN2O3Si
• Molecular Weight: 625.72 g/mol
• Exact Mass: 624.24
• IUPAC Name: methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)[C@H]3C(CC(Br)C(C)O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C33H45BrN2O3Si/c1-22(39-40(6,7)32(2,3)4)27(34)20-24-19-25(31(37)38-5)29-33(26-15-11-12-16-28(26)35-29)17-18-36(30(24)33)21-23-13-9-8-10-14-23/h8-16,22,24,27,30,35H,17-21H2,1-7H3/t22?,24?,27?,30-,33-/m0/s1
• InChIKey: XGEGCWFJVSMJCQ-DTPQRIGKSA-N
• XLogP: 7.64
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 15940444) is methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)[C@H]3C(CC(Br)C(C)O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is XGEGCWFJVSMJCQ-DTPQRIGKSA-N. The full InChI is InChI=1S/C33H45BrN2O3Si/c1-22(39-40(6,7)32(2,3)4)27(34)20-24-19-25(31(37)38-5)29-33(26-15-11-12-16-28(26)35-29)17-18-36(30(24)33)21-23-13-9-8-10-14-23/h8-16,22,24,27,30,35H,17-21H2,1-7H3/t22?,24?,27?,30-,33-/m0/s1.

What are the key properties of methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 625.72 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,11bR)-3-benzyl-4-[2-bromo-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 15940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).