1-hexyl-9H-pyrido[3,4-b]indole

ID: ALA5173268

PubChem CID: 85966227

Max Phase: Preclinical

Molecular Formula: C17H20N2

Molecular Weight: 252.36

Names and Identifiers

Canonical SMILES:  CCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C17H20N2/c1-2-3-4-5-10-16-17-14(11-12-18-16)13-8-6-7-9-15(13)19-17/h6-9,11-12,19H,2-5,10H2,1H3

Standard InChI Key:  RLDRJGPXDGADQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.6107   -0.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  3  9  1  0
  4 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5173268

   1-hexyl-9H-pyrido[3,4-b]indole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.36

Molecular Weight (Monoisotopic): 252.1626

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 5.77

CX LogP: 4.48

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 0.54

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature