3-(1H-Indol-3-yl)propanenitrile

ID: ALA1812655

Cas Number: 4414-76-0

PubChem CID: 78128

Product Number: P694614, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H10N2

Molecular Weight: 170.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C11H10N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4H2

Standard InChI Key:  QZBSQJAILQLCJF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    8.8652  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641  -12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789  -12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -11.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927  -12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832  -12.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715  -12.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828  -11.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375  -10.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444  -10.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3991   -9.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6502   -8.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
  2  3  1  0
 12 13  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812655

   3-(1H-indol-3-yl)propanenitrile

Molecule Features

Natural Product: Yes

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: 170.21

Molecular Weight (Monoisotopic): 170.0844

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 39.58

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -0.53

References

1. Dolusić E, Larrieu P, Moineaux L, Stroobant V, Pilotte L, Colau D, Pochet L, Van den Eynde B, Masereel B, Wouters J, Frédérick R..  (2011)  Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators.,  54  (15): [PMID:21726069] [10.1021/jm2006782]

Source

Source(1):

• Scientific Literature