2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester

ID: ALA173129

Cas Number: 160858-75-3

PubChem CID: 10060517

Max Phase: Preclinical

Molecular Formula: C13H13NO4

Molecular Weight: 247.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1C(=O)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C13H13NO4/c1-13(2,3)18-12(17)14-9-7-5-4-6-8(9)10(15)11(14)16/h4-7H,1-3H3

Standard InChI Key:  ASIDXWXJMMEZHR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.1542   -2.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -3.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  4  1  0
  7  3  1  0
  8  2  2  0
  9  3  2  0
 10  5  2  0
 11  7  1  0
 12  4  2  0
 13  6  2  0
 14 11  1  0
 15 11  1  0
 16 11  1  0
 17 12  1  0
 18 17  2  0
  6  5  1  0
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA173129

   tert-Butyl 2,3-dioxoindoline-1-carboxylate

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: 247.25

Molecular Weight (Monoisotopic): 247.0845

AlogP: 2.15

#Rotatable Bonds: ┄

Polar Surface Area: 63.68

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.34

References

1. Iyer RA, Hanna PE.  (1995)  N-(carbobenzyloxy)isatin: A slow binding -keto lactam inhibitor of -chymotrypsin,  5  (1): [10.1016/0960-894X(94)00464-Q]

Source

Source(1):

• Scientific Literature