3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C31H32N2O6Se — CID 11250455

About 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 11250455) has the molecular formula C31H32N2O6Se and a molecular weight of 607.57 g/mol. Its IUPAC name is 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• PubChem CID: 11250455
• Molecular Formula: C31H32N2O6Se
• Molecular Weight: 607.57 g/mol
• Exact Mass: 608.14
• IUPAC Name: 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• SMILES: COC(=O)[C@@H]1C[C@@]2([Se]c3ccccc3)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H32N2O6Se/c1-30(2,3)39-29(36)32-24-18-12-11-17-23(24)31(40-22-15-9-6-10-16-22)19-25(26(34)37-4)33(27(31)32)28(35)38-20-21-13-7-5-8-14-21/h5-18,25,27H,19-20H2,1-4H3/t25-,27-,31+/m0/s1
• InChIKey: IIMWUIOSPZKDOJ-YRHDVGGASA-N
• XLogP: 4.58
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The IUPAC name of 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 11250455) is 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

What is the SMILES notation for 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The canonical SMILES for 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)[C@@H]1C[C@@]2([Se]c3ccccc3)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1.

What is the InChIKey of 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The InChIKey is IIMWUIOSPZKDOJ-YRHDVGGASA-N. The full InChI is InChI=1S/C31H32N2O6Se/c1-30(2,3)39-29(36)32-24-18-12-11-17-23(24)31(40-22-15-9-6-10-16-22)19-25(26(34)37-4)33(27(31)32)28(35)38-20-21-13-7-5-8-14-21/h5-18,25,27H,19-20H2,1-4H3/t25-,27-,31+/m0/s1.

What are the key properties of 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 607.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 11250455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).