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

ID: ALA5184580

PubChem CID: 168279162

Max Phase: Preclinical

Molecular Formula: C15H16N2

Molecular Weight: 224.31

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C15H16N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-8,10,17H,9H2,1-2H3

Standard InChI Key:  XORXHGUREQYEQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.5237   -0.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    0.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.3095    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
  4  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  5  9  1  0
  2 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  3 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5184580

   ---

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: 224.31

Molecular Weight (Monoisotopic): 224.1313

AlogP: 3.91

#Rotatable Bonds: 2

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: 13.63

CX Basic pKa: 5.73

CX LogP: 3.44

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: 0.27

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