3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole

C21H22N2O — CID 11255616

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
SMILESc1ccc2c(-c3ccc(OC4CN5CCC4CC5)cc3)c[nH]c2c1
InChIInChI=1S/C21H22N2O/c1-2-4-20-18(3-1)19(13-22-20)15-5-7-17(8-6-15)24-21-14-23-11-9-16(21)10-12-23/h1-8,13,16,21-22H,9-12,14H2
InChIKeyILDQLEZWIYUAFF-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.31
Rot. Bonds3

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

3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole (PubChem CID 11255616) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
PubChem CID11255616
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
SMILESc1ccc2c(-c3ccc(OC4CN5CCC4CC5)cc3)c[nH]c2c1
InChIInChI=1S/C21H22N2O/c1-2-4-20-18(3-1)19(13-22-20)15-5-7-17(8-6-15)24-21-14-23-11-9-16(21)10-12-23/h1-8,13,16,21-22H,9-12,14H2
InChIKeyILDQLEZWIYUAFF-UHFFFAOYSA-N
XLogP4.31
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
CID 67070112
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
CID 11359174
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
CID 91565469
(3R)-3-[(6-naphthalen-2-yl-3-pyridinyl)oxy]-1-azabicyclo[2.2.2]octane
CID 68809563
5-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenoxy]-2-methyl-3-phenyl-1H-indole
CID 11258796
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole (CID 11255616) is 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole is c1ccc2c(-c3ccc(OC4CN5CCC4CC5)cc3)c[nH]c2c1.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole?
The InChIKey is ILDQLEZWIYUAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-4-20-18(3-1)19(13-22-20)15-5-7-17(8-6-15)24-21-14-23-11-9-16(21)10-12-23/h1-8,13,16,21-22H,9-12,14H2.
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole?
3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole has a molecular weight of 318.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole is sourced from PubChem (CID 11255616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).