4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C38H36N2O6Se — CID 138453442

About 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 138453442) has the molecular formula C38H36N2O6Se and a molecular weight of 695.67 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• PubChem CID: 138453442
• Molecular Formula: C38H36N2O6Se
• Molecular Weight: 695.67 g/mol
• Exact Mass: 696.17
• IUPAC Name: 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• SMILES: COC(=O)[C@@H]1CC2([Se]c3ccccc3)c3ccccc3N(C(=O)OC(C)(C)C)C2N1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H36N2O6Se/c1-37(2,3)46-36(43)39-31-21-13-12-20-30(31)38(47-24-14-6-5-7-15-24)22-32(33(41)44-4)40(34(38)39)35(42)45-23-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h5-21,29,32,34H,22-23H2,1-4H3/t32-,34?,38?/m0/s1
• InChIKey: GXPFRYDFZXTOEH-ARLVUHNPSA-N
• XLogP: 6.19
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	6.19
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 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The IUPAC name of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 138453442) is 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

What is the SMILES notation for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The canonical SMILES for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)[C@@H]1CC2([Se]c3ccccc3)c3ccccc3N(C(=O)OC(C)(C)C)C2N1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The InChIKey is GXPFRYDFZXTOEH-ARLVUHNPSA-N. The full InChI is InChI=1S/C38H36N2O6Se/c1-37(2,3)46-36(43)39-31-21-13-12-20-30(31)38(47-24-14-6-5-7-15-24)22-32(33(41)44-4)40(34(38)39)35(42)45-23-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h5-21,29,32,34H,22-23H2,1-4H3/t32-,34?,38?/m0/s1.

What are the key properties of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 695.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 138453442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).