5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole

C28H28N2O2 — CID 11258796

IUPAC5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole
SMILESCc1[nH]c2ccc(Oc3ccc(OC4CN5CCC4CC5)cc3)cc2c1-c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-19-28(21-5-3-2-4-6-21)25-17-24(11-12-26(25)29-19)31-22-7-9-23(10-8-22)32-27-18-30-15-13-20(27)14-16-30/h2-12,17,20,27,29H,13-16,18H2,1H3
InChIKeyUILSJFSNGNETLQ-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.41
Rot. Bonds5

About 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole

5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole (PubChem CID 11258796) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole.

Molecular Properties

Compound Name5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole
PubChem CID11258796
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole
SMILESCc1[nH]c2ccc(Oc3ccc(OC4CN5CCC4CC5)cc3)cc2c1-c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-19-28(21-5-3-2-4-6-21)25-17-24(11-12-26(25)29-19)31-22-7-9-23(10-8-22)32-27-18-30-15-13-20(27)14-16-30/h2-12,17,20,27,29H,13-16,18H2,1H3
InChIKeyUILSJFSNGNETLQ-UHFFFAOYSA-N
XLogP6.41
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole?
The IUPAC name of 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole (CID 11258796) is 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole.
What is the SMILES notation for 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole?
The canonical SMILES for 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole is Cc1[nH]c2ccc(Oc3ccc(OC4CN5CCC4CC5)cc3)cc2c1-c1ccccc1.
What is the InChIKey of 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole?
The InChIKey is UILSJFSNGNETLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-19-28(21-5-3-2-4-6-21)25-17-24(11-12-26(25)29-19)31-22-7-9-23(10-8-22)32-27-18-30-15-13-20(27)14-16-30/h2-12,17,20,27,29H,13-16,18H2,1H3.
What are the key properties of 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole?
5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole has a molecular weight of 424.54 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole is sourced from PubChem (CID 11258796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).