3-Ethyl-1-oxo-1H-indene-2-carboxylic acid amide

ID: ALA99077

PubChem CID: 15707182

Max Phase: Preclinical

Molecular Formula: C12H11NO2

Molecular Weight: 201.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1=C(C(N)=O)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C12H11NO2/c1-2-7-8-5-3-4-6-9(8)11(14)10(7)12(13)15/h3-6H,2H2,1H3,(H2,13,15)

Standard InChI Key:  XLJKNYWLMKVQLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.3542    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  1  0
  7  3  2  0
  8  6  2  0
  9  6  1  0
 10  2  1  0
 11  4  2  0
 12  5  2  0
 13 10  1  0
 14 11  1  0
 15 12  1  0
  5  4  1  0
 15 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA99077

   1-Ethyl-3-oxoindene-2-carboxamide

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: 201.22

Molecular Weight (Monoisotopic): 201.0790

AlogP: 1.53

#Rotatable Bonds: 2

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: 0.10

References

1. Barvian M, Panek R, Lu G, Kraker A, Amar A, Hartl B, Hamby J, Showalter H.  (1997)  1-Oxo-3-aryl-1H-indene-2-carboxylic acid derivatives as selective inhibitors of fibroblast growth factor receptor-1 tyrosine kinase,  7  (22): [10.1016/S0960-894X(97)10110-X]

Source

Source(1):

• Scientific Literature