[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate

C17H20N2O2 — CID 15157701

IUPAC[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1
InChIInChI=1S/C17H20N2O2/c1-11(20)21-13-2-3-17-14(8-13)15(9-18-17)16-10-19-6-4-12(16)5-7-19/h2-3,8-9,12,16,18H,4-7,10H2,1H3
InChIKeyYQSOOBKSYHDVBS-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.90
Rot. Bonds2

About [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate

[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate (PubChem CID 15157701) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate
PubChem CID15157701
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1
InChIInChI=1S/C17H20N2O2/c1-11(20)21-13-2-3-17-14(8-13)15(9-18-17)16-10-19-6-4-12(16)5-7-19/h2-3,8-9,12,16,18H,4-7,10H2,1H3
InChIKeyYQSOOBKSYHDVBS-UHFFFAOYSA-N
XLogP2.90
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1H-indol-5-yl) acetate
CID 174442875
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 58415976
N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]furan-2-carboximidamide
CID 15951405
3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802571
4-(5-methoxy-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 83788644
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(6-methoxy-1H-indol-3-yl)methyl]-3,6-dihydropyrrolo[3,2-e]benzimidazole;hydrochloride
CID 69278909
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxy-2-methyl-1H-indole
CID 15157668
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 113087534
5-[4-(5-methoxy-1H-indol-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 167745823
(4-hydroxycyclohexyl)-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 126767282
(3S)-N-cyclopentyl-3-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxamide
CID 126522636
2-(4-fluorophenyl)-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087543

Frequently Asked Questions

What is the IUPAC name of [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate?
The IUPAC name of [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate (CID 15157701) is [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate?
The canonical SMILES for [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.
What is the InChIKey of [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate?
The InChIKey is YQSOOBKSYHDVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11(20)21-13-2-3-17-14(8-13)15(9-18-17)16-10-19-6-4-12(16)5-7-19/h2-3,8-9,12,16,18H,4-7,10H2,1H3.
What are the key properties of [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate?
[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate has a molecular weight of 284.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl] acetate is sourced from PubChem (CID 15157701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).