N-tert-butyl-2-oxo-3-(2-oxopyrrolidin-1-yl)indoline-3-carboxamide

ID: ALA4874271

PubChem CID: 164628444

Max Phase: Preclinical

Molecular Formula: C17H21N3O3

Molecular Weight: 315.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C17H21N3O3/c1-16(2,3)19-15(23)17(20-10-6-9-13(20)21)11-7-4-5-8-12(11)18-14(17)22/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,22)(H,19,23)

Standard InChI Key:  HZNAUNXYJPJPMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   39.1757  -22.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3820  -22.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2840  -23.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2828  -24.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9620  -24.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9602  -22.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6399  -23.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6402  -24.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3860  -24.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8491  -23.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6332  -23.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0878  -22.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7617  -21.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2938  -20.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4146  -20.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3394  -21.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5668  -22.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0832  -21.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8761  -22.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4534  -22.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2429  -22.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2412  -21.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0276  -21.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  2  7  1  0
 10 11  2  0
  2 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
 16 17  2  0
 12 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874271

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 315.37

Molecular Weight (Monoisotopic): 315.1583

AlogP: 1.37

#Rotatable Bonds: 2

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.24

References

1. Brandão P, López Ó, Leitzbach L, Stark H, Fernández-Bolaños JG, Burke AJ, Pineiro M..  (2021)  Ugi Reaction Synthesis of Oxindole-Lactam Hybrids as Selective Butyrylcholinesterase Inhibitors.,  12  (11.0): [PMID:34795859] [10.1021/acsmedchemlett.1c00344]

Source

Source(1):

• Scientific Literature