methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate

C20H26N2O2 — CID 83985873

IUPACmethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C2CN3CCC2CC3)n(C)c2ccccc12
InChIInChI=1S/C20H26N2O2/c1-21-18-6-4-3-5-15(18)16(7-8-19(23)24-2)20(21)17-13-22-11-9-14(17)10-12-22/h3-6,14,17H,7-13H2,1-2H3
InChIKeyZBURRZLEHCPSHT-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate

methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate (PubChem CID 83985873) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate
PubChem CID83985873
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Namemethyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C2CN3CCC2CC3)n(C)c2ccccc12
InChIInChI=1S/C20H26N2O2/c1-21-18-6-4-3-5-15(18)16(7-8-19(23)24-2)20(21)17-13-22-11-9-14(17)10-12-22/h3-6,14,17H,7-13H2,1-2H3
InChIKeyZBURRZLEHCPSHT-UHFFFAOYSA-N
XLogP3.09
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]-2-methylpropanamide
CID 83985883
3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid
CID 83985900
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
CID 117368538
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-3-carboxamide
CID 14578824
methyl 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]propanoate
CID 129374649
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
methyl 2-[1-[3-(1-methylindol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71701683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate (CID 83985873) is methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate is COC(=O)CCc1c(C2CN3CCC2CC3)n(C)c2ccccc12.
What is the InChIKey of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate?
The InChIKey is ZBURRZLEHCPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-21-18-6-4-3-5-15(18)16(7-8-19(23)24-2)20(21)17-13-22-11-9-14(17)10-12-22/h3-6,14,17H,7-13H2,1-2H3.
What are the key properties of methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate?
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate has a molecular weight of 326.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate is sourced from PubChem (CID 83985873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).