ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate

C18H22N2O2 — CID 69270639

IUPACethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCN1CC(n1ccc3ccccc31)C2
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)17-14-7-9-19(17)12-15(11-14)20-10-8-13-5-3-4-6-16(13)20/h3-6,8,10,14-15,17H,2,7,9,11-12H2,1H3
InChIKeyMOQYQQBAQBIHGU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69270639) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69270639
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)C1C2CCN1CC(n1ccc3ccccc31)C2
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)17-14-7-9-19(17)12-15(11-14)20-10-8-13-5-3-4-6-16(13)20/h3-6,8,10,14-15,17H,2,7,9,11-12H2,1H3
InChIKeyMOQYQQBAQBIHGU-UHFFFAOYSA-N
XLogP2.84
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
CID 67155156
ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 124506757
ethyl 6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate
CID 15063410
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
CID 83986025
ethyl 6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylate
CID 15063389
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl 1-[(2R)-2-naphthalen-2-yloxybutanoyl]piperidine-4-carboxylate
CID 30392998
ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
CID 168971267
ethyl 2-indol-1-yloxyacetate
CID 19786741

Frequently Asked Questions

What is the IUPAC name of ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate (CID 69270639) is ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)C1C2CCN1CC(n1ccc3ccccc31)C2.
What is the InChIKey of ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MOQYQQBAQBIHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)17-14-7-9-19(17)12-15(11-14)20-10-8-13-5-3-4-6-16(13)20/h3-6,8,10,14-15,17H,2,7,9,11-12H2,1H3.
What are the key properties of ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-indol-1-yl-1-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69270639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).