3-(piperidin-1-ylmethyl)-9H-carbazol-2-ol

ID: ALA5196630

PubChem CID: 17483876

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Names and Identifiers

Canonical SMILES:  Oc1cc2[nH]c3ccccc3c2cc1CN1CCCCC1

Standard InChI:  InChI=1S/C18H20N2O/c21-18-11-17-15(14-6-2-3-7-16(14)19-17)10-13(18)12-20-8-4-1-5-9-20/h2-3,6-7,10-11,19,21H,1,4-5,8-9,12H2

Standard InChI Key:  ZWULXSZHIQVCLK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.3602   -1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0492    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
  8 14  1  0
  7 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5196630

   3-(piperidin-1-ylmethyl)-9H-carbazol-2-ol

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: 280.37

Molecular Weight (Monoisotopic): 280.1576

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 39.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: 10.00

CX LogP: 2.26

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.25

References

1. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(1):

• Scientific Literature