1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate

C16H18N2O2 — CID 10061682

IUPAC1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)n1ccc2ccccc21
InChIInChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2
InChIKeyATJCEXDPRCAAOP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.72
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate (PubChem CID 10061682) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate
PubChem CID10061682
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)n1ccc2ccccc21
InChIInChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2
InChIKeyATJCEXDPRCAAOP-UHFFFAOYSA-N
XLogP2.72
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 10088884
1-(Tert-butoxycarbonyl)indole
CID 3532980
Acetic acid 4,5-diacetoxy-2-indol-1-yl-tetrahydro-pyran-3-yl ester
CID 655462
4-[(3-Methyl-2-phenylindolizin-1-yl)-morpholin-4-ylphosphoryl]morpholine
CID 2305351
(5S)-3-quinolin-6-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 44413788
(2Z)-2-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 52948998
4-[4-[(1-Benzylindol-3-yl)methylideneamino]phenyl]morpholin-3-one
CID 145960302
Ethyl 1H-indole-1-carboxylate
CID 83328
US10660877, Example 559
CID 134329410
1-(1H-indol-1-yl)-3-(piperidin-1-yl)propan-2-ol
CID 2967568
Ethyl 3-[1-(dibenzylamino)but-3-enyl]indole-1-carboxylate
CID 24204666
4-(1-benzyl-1H-indol-3-yl)-1-morpholinobutan-1-one
CID 25031572

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate (CID 10061682) is 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate is O=C(OC1CN2CCC1CC2)n1ccc2ccccc21.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate?
The InChIKey is ATJCEXDPRCAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(18-10-7-12-3-1-2-4-14(12)18)20-15-11-17-8-5-13(15)6-9-17/h1-4,7,10,13,15H,5-6,8-9,11H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl indole-1-carboxylate is sourced from PubChem (CID 10061682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).