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

ID: ALA5186611

PubChem CID: 168279915

Max Phase: Preclinical

Molecular Formula: C16H18N2

Molecular Weight: 238.33

Names and Identifiers

Canonical SMILES:  CCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C16H18N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,10-11,18H,2-4,9H2,1H3

Standard InChI Key:  CMUQHWHPDZOYOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.2122   -0.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -0.3378    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
M  END

Alternative Forms

1. Parent:

   

   ALA5186611

   ---

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: 238.33

Molecular Weight (Monoisotopic): 238.1470

AlogP: 4.45

#Rotatable Bonds: 4

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: 4.04

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: 0.51

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