1-nonyl-4,9-dihydro-3H-beta-carboline

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1-nonyl-4,9-dihydro-3H-beta-carboline are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is 1-nonyl-4,9-dihydro-3H-beta-carboline?

The molecule 1-nonyl-4,9-dihydro-3H-beta-carboline presents a molecular formula of C20H28N2 and its IUPAC name is 1-nonyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

3D structure

Cartesian coordinates

Geometry of 1-nonyl-4,9-dihydro-3H-beta-carboline in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1-nonyl-4,9-dihydro-3H-beta-carboline LQJMWNWGKLDCLN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-nonyl-4,9-dihydro-3H-beta-carboline

 

Molecule descriptors

 
IUPAC name1-nonyl-4,9-dihydro-3H-beta-carboline
InChI codeInChI=1S/C20H28N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,22H,2-8,13-15H2,1H3
InChI KeyLQJMWNWGKLDCLN-UHFFFAOYSA-N
SMILESCCCCCCCCCC1=NCCC2=C1NC3=CC=CC=C23

Physico-Chemical properties

IUPAC name1-nonyl-4,9-dihydro-3H-pyrido[3,4-b]indole
Molecular formulaC20H28N2
Molecular weight296.4
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP6.2
Topological polar surface area28.2

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.