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

C16H18N2O2 — CID 10015966

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2O2/c19-16(13-9-17-14-4-2-1-3-12(13)14)20-15-10-18-7-5-11(15)6-8-18/h1-4,9,11,15,17H,5-8,10H2
InChIKeyVUADLQGWANQBFT-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.42
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate (PubChem CID 10015966) 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 1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate
PubChem CID10015966
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2O2/c19-16(13-9-17-14-4-2-1-3-12(13)14)20-15-10-18-7-5-11(15)6-8-18/h1-4,9,11,15,17H,5-8,10H2
InChIKeyVUADLQGWANQBFT-UHFFFAOYSA-N
XLogP2.42
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate (CID 10015966) is 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate is O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate?
The InChIKey is VUADLQGWANQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(13-9-17-14-4-2-1-3-12(13)14)20-15-10-18-7-5-11(15)6-8-18/h1-4,9,11,15,17H,5-8,10H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 1H-indole-3-carboxylate is sourced from PubChem (CID 10015966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).