methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

C18H17BrN2O4 — CID 11795554

IUPACmethyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2cc(Br)ccc2[C@]2(CC=C(C)C)C(C#N)C(=O)O[C@H]12
InChIInChI=1S/C18H17BrN2O4/c1-10(2)6-7-18-12-5-4-11(19)8-14(12)21(17(23)24-3)16(18)25-15(22)13(18)9-20/h4-6,8,13,16H,7H2,1-3H3/t13?,16-,18+/m0/s1
InChIKeyGLZOOHYCHVCMFK-VQGXLBNPSA-N
MW405.25 g/mol
LogP3.65
Rot. Bonds2

About methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate

methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (PubChem CID 11795554) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
PubChem CID11795554
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Namemethyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
SMILESCOC(=O)N1c2cc(Br)ccc2[C@]2(CC=C(C)C)C(C#N)C(=O)O[C@H]12
InChIInChI=1S/C18H17BrN2O4/c1-10(2)6-7-18-12-5-4-11(19)8-14(12)21(17(23)24-3)16(18)25-15(22)13(18)9-20/h4-6,8,13,16H,7H2,1-3H3/t13?,16-,18+/m0/s1
InChIKeyGLZOOHYCHVCMFK-VQGXLBNPSA-N
XLogP3.65
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The IUPAC name of methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate (CID 11795554) is methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The canonical SMILES for methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is COC(=O)N1c2cc(Br)ccc2[C@]2(CC=C(C)C)C(C#N)C(=O)O[C@H]12.
What is the InChIKey of methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
The InChIKey is GLZOOHYCHVCMFK-VQGXLBNPSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-10(2)6-7-18-12-5-4-11(19)8-14(12)21(17(23)24-3)16(18)25-15(22)13(18)9-20/h4-6,8,13,16H,7H2,1-3H3/t13?,16-,18+/m0/s1.
What are the key properties of methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate?
methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bS)-6-bromo-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 11795554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).