1-Oxo-3-phenyl-indan-2-carboxylic acid amide

ID: ALA99770

Cas Number: 28858-00-6

PubChem CID: 21820728

Max Phase: Preclinical

Molecular Formula: C16H13NO2

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1C(=O)c2ccccc2C1c1ccccc1

Standard InChI:  InChI=1S/C16H13NO2/c17-16(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(14)18/h1-9,13-14H,(H2,17,19)

Standard InChI Key:  DFUCNNNTAWOXSW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.4792    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    2.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  2  1  0
  6  1  1  0
  7  2  2  0
  8  3  1  0
  9  6  2  0
 10  6  1  0
 11  4  2  0
 12  5  2  0
 13  8  1  0
 14  8  2  0
 15 11  1  0
 16 12  1  0
 17 14  1  0
 18 13  2  0
 19 17  2  0
  5  4  1  0
 16 15  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA99770

   1-oxo-3-phenyl-2,3-dihydro-1H-indene-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: 251.29

Molecular Weight (Monoisotopic): 251.0946

AlogP: 2.12

#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: 2.19

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: 0.20

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