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

C28H34N2O6Se — CID 11169112

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

3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 11169112) has the molecular formula C28H34N2O6Se and a molecular weight of 573.55 g/mol. Its IUPAC name is 3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• PubChem CID: 11169112
• Molecular Formula: C28H34N2O6Se
• Molecular Weight: 573.55 g/mol
• Exact Mass: 574.16
• IUPAC Name: 3-O,4-O-ditert-butyl 2-O-methyl (2S,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)C2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34N2O6Se/c1-26(2,3)35-24(32)29-20-16-12-11-15-19(20)28(37-18-13-9-8-10-14-18)17-21(22(31)34-7)30(23(28)29)25(33)36-27(4,5)6/h8-16,21,23H,17H2,1-7H3/t21-,23?,28+/m0/s1
• InChIKey: IONSSJILTZYECU-UTMWSDKSSA-N
• XLogP: 4.18
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.18
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,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The IUPAC name of 3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 11169112) is 3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

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

The canonical SMILES for 3-O,4-O-ditert-butyl 2-O-methyl (2S,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)C2N1C(=O)OC(C)(C)C.

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

The InChIKey is IONSSJILTZYECU-UTMWSDKSSA-N. The full InChI is InChI=1S/C28H34N2O6Se/c1-26(2,3)35-24(32)29-20-16-12-11-15-19(20)28(37-18-13-9-8-10-14-18)17-21(22(31)34-7)30(23(28)29)25(33)36-27(4,5)6/h8-16,21,23H,17H2,1-7H3/t21-,23?,28+/m0/s1.

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

3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 573.55 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 11169112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).