5-Chloro-1-oxo-3-phenyl-1H-indene-2-carboxylic acid methyl ester; compound with 6-chloro-1-oxo-3-phenyl-1H-indene-2-carboxylic acid methyl ester

ID: ALA316556

PubChem CID: 44330126

Max Phase: Preclinical

Molecular Formula: C34H22Cl2O6

Molecular Weight: 597.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2C1=O.COC(=O)C1=C(c2ccccc2)c2ccc(Cl)cc2C1=O

Standard InChI:  InChI=1S/2C17H11ClO3/c1-21-17(20)15-14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(15)19;1-21-17(20)15-14(10-5-3-2-4-6-10)12-8-7-11(18)9-13(12)16(15)19/h2*2-9H,1H3

Standard InChI Key:  QSCANXICFWJNLA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.9542   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -2.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -4.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -4.4667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8042   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542   -2.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167   -3.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167   -4.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -3.1625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0417   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -6.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667   -7.0000    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  5  2  0
  8  2  1  0
  9  4  2  0
 10  3  2  0
 11  6  2  0
 12  9  1  0
 13  7  1  0
 14  6  1  0
 15 12  1  0
 16  8  2  0
 17  8  1  0
 18 14  1  0
 19 17  2  0
 20 16  1  0
 21 19  1  0
  4  5  1  0
 12 13  2  0
 20 21  2  0
 23 22  2  0
 24 22  1  0
 25 23  1  0
 26 24  1  0
 27 22  1  0
 28 25  2  0
 29 23  1  0
 30 26  2  0
 31 24  2  0
 32 27  2  0
 33 30  1  0
 34 28  1  0
 35 27  1  0
 36 33  1  0
 37 29  1  0
 38 29  2  0
 39 35  1  0
 40 37  2  0
 41 38  1  0
 42 40  1  0
 25 26  1  0
 34 33  2  0
 41 42  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA316556

   Methyl 5-chloro-1-oxo-3-phenylindene-2-carboxylate;methyl 5-chloro-3-oxo-1-phenylindene-2-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: 597.45

Molecular Weight (Monoisotopic): 596.0793

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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