N-(piperidin-4-ylmethyl)-1H-indole-2-carboxamide

ID: ALA4879233

PubChem CID: 61792349

Max Phase: Preclinical

Molecular Formula: C15H19N3O

Molecular Weight: 257.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCNCC1)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C15H19N3O/c19-15(17-10-11-5-7-16-8-6-11)14-9-12-3-1-2-4-13(12)18-14/h1-4,9,11,16,18H,5-8,10H2,(H,17,19)

Standard InChI Key:  PGTYUWBFWMETLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   24.2082   -8.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5030   -8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5030   -8.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2173   -9.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2133   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9282   -8.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9307   -8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7218   -9.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7177   -7.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0332   -8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4479   -9.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4436   -7.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2685   -7.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6789   -7.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5016   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9119   -6.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5007   -5.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6748   -5.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2599   -6.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  2  0
  9  6  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879233

   1H-Indole-2-carboxylic acid (piperidin-4-ylmethyl)-amide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.34

Molecular Weight (Monoisotopic): 257.1528

AlogP: 1.90

#Rotatable Bonds: 3

Polar Surface Area: 56.92

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 1.17

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.74

References

1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y..  (2021)  Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease.,  225  [PMID:34450494] [10.1016/j.ejmech.2021.113767]

Source

Source(1):

• Scientific Literature