1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine

C19H27N3 — CID 83985909

IUPAC1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine
SMILESCCCC(N)c1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C19H27N3/c1-2-5-16(20)18-14-6-3-4-7-17(14)21-19(18)15-12-22-10-8-13(15)9-11-22/h3-4,6-7,13,15-16,21H,2,5,8-12,20H2,1H3
InChIKeySOXYOLSHHMOOSN-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.78
Rot. Bonds4

About 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine

1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 83985909) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID83985909
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine
SMILESCCCC(N)c1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C19H27N3/c1-2-5-16(20)18-14-6-3-4-7-17(14)21-19(18)15-12-22-10-8-13(15)9-11-22/h3-4,6-7,13,15-16,21H,2,5,8-12,20H2,1H3
InChIKeySOXYOLSHHMOOSN-UHFFFAOYSA-N
XLogP3.78
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine (CID 83985909) is 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine is CCCC(N)c1c(C2CN3CCC2CC3)[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is SOXYOLSHHMOOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-2-5-16(20)18-14-6-3-4-7-17(14)21-19(18)15-12-22-10-8-13(15)9-11-22/h3-4,6-7,13,15-16,21H,2,5,8-12,20H2,1H3.
What are the key properties of 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine?
1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 297.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 83985909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).