3-Fluoro-3-phenyl-1,3-dihydro-indol-2-one

ID: ALA8010

PubChem CID: 22571488

Max Phase: Preclinical

Molecular Formula: C14H10FNO

Molecular Weight: 227.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2C1(F)c1ccccc1

Standard InChI:  InChI=1S/C14H10FNO/c15-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13(14)17/h1-9H,(H,16,17)

Standard InChI Key:  HBTHVICXFWXOQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.1667   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -2.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  2  0
  7  2  1  0
  2  8  1  0
  9  4  2  0
 10  5  2  0
 11  7  1  0
 12  7  2  0
 13  9  1  0
 14 10  1  0
 15 12  1  0
 16 11  2  0
 17 15  2  0
  5  4  1  0
 14 13  2  0
 17 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA8010

   3-fluoro-3-phenyl-1H-indol-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: 227.24

Molecular Weight (Monoisotopic): 227.0746

AlogP: 2.85

#Rotatable Bonds: 1

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: 11.69

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.07

References

1. Hewawasam P, Gribkoff VK, Pendri Y, Dworetzky SI, Meanwell NA, Martinez E, Boissard CG, Post-Munson DJ, Trojnacki JT, Yeleswaram K, Pajor LM, Knipe J, Gao Q, Perrone R, Starrett JE..  (2002)  The synthesis and characterization of BMS-204352 (MaxiPost) and related 3-fluorooxindoles as openers of maxi-K potassium channels.,  12  (7): [PMID:11909708] [10.1016/s0960-894x(02)00101-4]

Source

Source(1):

• Scientific Literature