3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C37H45IN2O7Si — CID 10919838

About 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 10919838) has the molecular formula C37H45IN2O7Si and a molecular weight of 784.76 g/mol. Its IUPAC name is 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• PubChem CID: 10919838
• Molecular Formula: C37H45IN2O7Si
• Molecular Weight: 784.76 g/mol
• Exact Mass: 784.20
• IUPAC Name: 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C(C)(C)C)c3cc(I)ccc3N(C(=O)OCc3ccccc3)[C@H]2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H45IN2O7Si/c1-35(2,3)46-31(41)30-22-37(47-48(7,8)36(4,5)6)28-21-27(38)19-20-29(28)39(33(42)44-23-25-15-11-9-12-16-25)32(37)40(30)34(43)45-24-26-17-13-10-14-18-26/h9-21,30,32H,22-24H2,1-8H3/t30-,32-,37+/m0/s1
• InChIKey: TYMWLYZCCYTQSD-JGADYYLWSA-N
• XLogP: 8.74
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.76
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The IUPAC name of 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 10919838) is 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

What is the SMILES notation for 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The canonical SMILES for 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C(C)(C)C)c3cc(I)ccc3N(C(=O)OCc3ccccc3)[C@H]2N1C(=O)OCc1ccccc1.

What is the InChIKey of 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The InChIKey is TYMWLYZCCYTQSD-JGADYYLWSA-N. The full InChI is InChI=1S/C37H45IN2O7Si/c1-35(2,3)46-31(41)30-22-37(47-48(7,8)36(4,5)6)28-21-27(38)19-20-29(28)39(33(42)44-23-25-15-11-9-12-16-25)32(37)40(30)34(43)45-24-26-17-13-10-14-18-26/h9-21,30,32H,22-24H2,1-8H3/t30-,32-,37+/m0/s1.

What are the key properties of 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 784.76 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O,4-O-dibenzyl 2-O-tert-butyl (2S,3aR,8bR)-8b-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 10919838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).