bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate

C46H44N4O6 — CID 67069983

IUPACbis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12
InChIInChI=1S/C46H44N4O6/c51-43(55-39-25-47-37-5-1-3-35(45(37)39)29-7-11-33(12-8-29)53-41-27-49-21-17-31(41)18-22-49)15-16-44(52)56-40-26-48-38-6-2-4-36(46(38)40)30-9-13-34(14-10-30)54-42-28-50-23-19-32(42)20-24-50/h1-16,25-26,31-32,41-42,47-48H,17-24,27-28H2/b16-15+
InChIKeyPWWGLFWPNHLXAZ-FOCLMDBBSA-N
MW748.88 g/mol
LogP8.00
Rot. Bonds10

About bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 67069983) has the molecular formula C46H44N4O6 and a molecular weight of 748.88 g/mol. Its IUPAC name is bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID67069983
Molecular FormulaC46H44N4O6
Molecular Weight748.88 g/mol
Exact Mass748.33
IUPAC Namebis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12
InChIInChI=1S/C46H44N4O6/c51-43(55-39-25-47-37-5-1-3-35(45(37)39)29-7-11-33(12-8-29)53-41-27-49-21-17-31(41)18-22-49)15-16-44(52)56-40-26-48-38-6-2-4-36(46(38)40)30-9-13-34(14-10-30)54-42-28-50-23-19-32(42)20-24-50/h1-16,25-26,31-32,41-42,47-48H,17-24,27-28H2/b16-15+
InChIKeyPWWGLFWPNHLXAZ-FOCLMDBBSA-N
XLogP8.00
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 67069983) is bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)cc3)c12.
What is the InChIKey of bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is PWWGLFWPNHLXAZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C46H44N4O6/c51-43(55-39-25-47-37-5-1-3-35(45(37)39)29-7-11-33(12-8-29)53-41-27-49-21-17-31(41)18-22-49)15-16-44(52)56-40-26-48-38-6-2-4-36(46(38)40)30-9-13-34(14-10-30)54-42-28-50-23-19-32(42)20-24-50/h1-16,25-26,31-32,41-42,47-48H,17-24,27-28H2/b16-15+.
What are the key properties of bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 748.88 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67069983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).