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

C15H18BrNO3 — CID 102126953

IUPACtert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@]2(Br)CCO[C@H]12
InChIInChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)17-11-7-5-4-6-10(11)15(16)8-9-19-12(15)17/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1
InChIKeyCURBRVNDUORNMM-SWLSCSKDSA-N
MW340.22 g/mol
LogP3.78
Rot. Bonds

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

tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate (PubChem CID 102126953) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
PubChem CID102126953
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nametert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@]2(Br)CCO[C@H]12
InChIInChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)17-11-7-5-4-6-10(11)15(16)8-9-19-12(15)17/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1
InChIKeyCURBRVNDUORNMM-SWLSCSKDSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate (CID 102126953) is tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@]2(Br)CCO[C@H]12.
What is the InChIKey of tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
The InChIKey is CURBRVNDUORNMM-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)17-11-7-5-4-6-10(11)15(16)8-9-19-12(15)17/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate?
tert-butyl (3aS,8bR)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.78, 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)-8b-bromo-2,3a-dihydro-1H-furo[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 102126953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).