trans-3-ethylideneindolin-2-one

ID: ALA2287139

Cas Number: 2597-29-7

PubChem CID: 12331359

Max Phase: Preclinical

Molecular Formula: C10H9NO

Molecular Weight: 159.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/b7-2+

Standard InChI Key:  OXFIOEDMLFSOAN-FARCUNLSSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1790   -7.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -8.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -7.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -8.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -8.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -7.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -7.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -5.6366    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  1  0
  9  5  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287139

   (e)-3-Ethylidene-1,3-dihydroindol-2-one

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: 159.19

Molecular Weight (Monoisotopic): 159.0684

AlogP: 2.04

#Rotatable Bonds: ┄

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.58

Np Likeness Score: 0.33

References

1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M.  (1997)  Spore Germination Self-Inhibitors from Plant Pathogenic Fungi,  22  (4): [10.1584/jpestics.22.342]

Source

Source(1):

• Scientific Literature