1-(3,3-Dimethyl-2-oxo-butyl)-1H-indole-2,3-dione

ID: ALA82686

Cas Number: 214417-82-0

PubChem CID: 3659236

Max Phase: Preclinical

Molecular Formula: C14H15NO3

Molecular Weight: 245.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)CN1C(=O)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3

Standard InChI Key:  GGQBSDZGSYIVQW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.0917   -8.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -6.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417   -9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -5.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -8.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292  -10.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  1  1  0
  7  6  1  0
  8  2  2  0
  9  7  1  0
 10  3  2  0
 11  7  2  0
 12  5  2  0
 13  4  2  0
 14  9  1  0
 15  9  1  0
 16  9  1  0
 17 18  2  0
 18 13  1  0
  3  5  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA82686

   1-(3,3-dimethyl-2-oxobutyl)-1H-indole-2,3-dione

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: 245.28

Molecular Weight (Monoisotopic): 245.1052

AlogP: 1.83

#Rotatable Bonds: 2

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.77

References

1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N..  (2000)  Parallel synthesis of isatin-based serine protease inhibitors.,  10  (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0]

Source

Source(1):

• Scientific Literature