2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile

C16H17N3 — CID 83985911

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C16H17N3/c17-9-13-12-3-1-2-4-15(12)18-16(13)14-10-19-7-5-11(14)6-8-19/h1-4,11,14,18H,5-8,10H2
InChIKeyRGNMYVNZFDVJQM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.85
Rot. Bonds1

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile

2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile (PubChem CID 83985911) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile
PubChem CID83985911
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile
SMILESN#Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C16H17N3/c17-9-13-12-3-1-2-4-15(12)18-16(13)14-10-19-7-5-11(14)6-8-19/h1-4,11,14,18H,5-8,10H2
InChIKeyRGNMYVNZFDVJQM-UHFFFAOYSA-N
XLogP2.85
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile (CID 83985911) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile is N#Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile?
The InChIKey is RGNMYVNZFDVJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-9-13-12-3-1-2-4-15(12)18-16(13)14-10-19-7-5-11(14)6-8-19/h1-4,11,14,18H,5-8,10H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile?
2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 83985911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).