bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate

C46H44N4O6 — CID 67070023

IUPACbis[5-[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]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12)Oc1c[nH]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12
InChIInChI=1S/C46H44N4O6/c51-45(55-41-25-47-39-11-5-33(23-37(39)41)29-1-7-35(8-2-29)53-43-27-49-19-15-31(43)16-20-49)13-14-46(52)56-42-26-48-40-12-6-34(24-38(40)42)30-3-9-36(10-4-30)54-44-28-50-21-17-32(44)18-22-50/h1-14,23-26,31-32,43-44,47-48H,15-22,27-28H2/b14-13+
InChIKeyCBENAETVQORJLH-BUHFOSPRSA-N
MW748.88 g/mol
LogP8.00
Rot. Bonds10

About bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 67070023) has the molecular formula C46H44N4O6 and a molecular weight of 748.88 g/mol. Its IUPAC name is bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID67070023
Molecular FormulaC46H44N4O6
Molecular Weight748.88 g/mol
Exact Mass748.33
IUPAC Namebis[5-[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]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12)Oc1c[nH]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12
InChIInChI=1S/C46H44N4O6/c51-45(55-41-25-47-39-11-5-33(23-37(39)41)29-1-7-35(8-2-29)53-43-27-49-19-15-31(43)16-20-49)13-14-46(52)56-42-26-48-40-12-6-34(24-38(40)42)30-3-9-36(10-4-30)54-44-28-50-21-17-32(44)18-22-50/h1-14,23-26,31-32,43-44,47-48H,15-22,27-28H2/b14-13+
InChIKeyCBENAETVQORJLH-BUHFOSPRSA-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[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 67070023) is bis[5-[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[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[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]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12)Oc1c[nH]c2ccc(-c3ccc(OC4CN5CCC4CC5)cc3)cc12.
What is the InChIKey of bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is CBENAETVQORJLH-BUHFOSPRSA-N. The full InChI is InChI=1S/C46H44N4O6/c51-45(55-41-25-47-39-11-5-33(23-37(39)41)29-1-7-35(8-2-29)53-43-27-49-19-15-31(43)16-20-49)13-14-46(52)56-42-26-48-40-12-6-34(24-38(40)42)30-3-9-36(10-4-30)54-44-28-50-21-17-32(44)18-22-50/h1-14,23-26,31-32,43-44,47-48H,15-22,27-28H2/b14-13+.
What are the key properties of bis[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[5-[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[5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67070023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).