ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate

C20H27IN2O4 — CID 162412549

About ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate

ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate (PubChem CID 162412549) has the molecular formula C20H27IN2O4 and a molecular weight of 486.35 g/mol. Its IUPAC name is ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
• PubChem CID: 162412549
• Molecular Formula: C20H27IN2O4
• Molecular Weight: 486.35 g/mol
• Exact Mass: 486.10
• IUPAC Name: ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@]2(I)c3ccccc3N(C(=O)OC(C)(C)C)[C@@H]12
• InChI: InChI=1S/C20H27IN2O4/c1-18(2,3)26-16(24)22-12-11-20(21)13-9-7-8-10-14(13)23(15(20)22)17(25)27-19(4,5)6/h7-10,15H,11-12H2,1-6H3/t15-,20-/m1/s1
• InChIKey: UCBBECJLQVALQN-FOIQADDNSA-N
• XLogP: 5.04
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?

The IUPAC name of ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate (CID 162412549) is ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate.

What is the SMILES notation for ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?

The canonical SMILES for ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(I)c3ccccc3N(C(=O)OC(C)(C)C)[C@@H]12.

What is the InChIKey of ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?

The InChIKey is UCBBECJLQVALQN-FOIQADDNSA-N. The full InChI is InChI=1S/C20H27IN2O4/c1-18(2,3)26-16(24)22-12-11-20(21)13-9-7-8-10-14(13)23(15(20)22)17(25)27-19(4,5)6/h7-10,15H,11-12H2,1-6H3/t15-,20-/m1/s1.

What are the key properties of ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?

ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate has a molecular weight of 486.35 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate is sourced from PubChem (CID 162412549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).