1-methyl-3-thiocyanato-1H-indole

ID: ALA3822941

Cas Number: 23518-17-4

PubChem CID: 10921283

Max Phase: Preclinical

Molecular Formula: C10H8N2S

Molecular Weight: 188.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(SC#N)c2ccccc21

Standard InChI:  InChI=1S/C10H8N2S/c1-12-6-10(13-7-11)8-4-2-3-5-9(8)12/h2-6H,1H3

Standard InChI Key:  YJXBUBLBWMUGPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  7 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3822941

   1-Methyl-3-thiocyanato-1H-indole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 188.25

Molecular Weight (Monoisotopic): 188.0408

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 28.72

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.51

Np Likeness Score: -1.15

References

1. Fortes MP, da Silva PB, da Silva TG, Kaufman TS, Militão GC, Silveira CC..  (2016)  Synthesis and preliminary evaluation of 3-thiocyanato-1H-indoles as potential anticancer agents.,  118  [PMID:27116711] [10.1016/j.ejmech.2016.04.039]

Source

Source(1):

• Scientific Literature