tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate

C15H17BrINO3 — CID 162412544

IUPACtert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2[C@]2(I)CCO[C@H]12
InChIInChI=1S/C15H17BrINO3/c1-14(2,3)21-13(19)18-11-5-4-9(16)8-10(11)15(17)6-7-20-12(15)18/h4-5,8,12H,6-7H2,1-3H3/t12-,15+/m0/s1
InChIKeyAGAZIWVUNNLWLO-SWLSCSKDSA-N
MW466.11 g/mol
LogP4.58
Rot. Bonds

About tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate

tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate (PubChem CID 162412544) has the molecular formula C15H17BrINO3 and a molecular weight of 466.11 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
PubChem CID162412544
Molecular FormulaC15H17BrINO3
Molecular Weight466.11 g/mol
Exact Mass464.94
IUPAC Nametert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(Br)cc2[C@]2(I)CCO[C@H]12
InChIInChI=1S/C15H17BrINO3/c1-14(2,3)21-13(19)18-11-5-4-9(16)8-10(11)15(17)6-7-20-12(15)18/h4-5,8,12H,6-7H2,1-3H3/t12-,15+/m0/s1
InChIKeyAGAZIWVUNNLWLO-SWLSCSKDSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.11
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate (CID 162412544) is tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate is CC(C)(C)OC(=O)N1c2ccc(Br)cc2[C@]2(I)CCO[C@H]12.
What is the InChIKey of tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The InChIKey is AGAZIWVUNNLWLO-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17BrINO3/c1-14(2,3)21-13(19)18-11-5-4-9(16)8-10(11)15(17)6-7-20-12(15)18/h4-5,8,12H,6-7H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate has a molecular weight of 466.11 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8bR)-7-bromo-8b-iodo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 162412544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).