SID89853750

ID: ALA2139300

PubChem CID: 223031

Max Phase: Preclinical

Molecular Formula: C15H18O4

Molecular Weight: 262.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC1=CCc2c1ccc(OC)c2OC

Standard InChI:  InChI=1S/C15H18O4/c1-4-19-14(16)9-10-5-6-12-11(10)7-8-13(17-2)15(12)18-3/h5,7-8H,4,6,9H2,1-3H3

Standard InChI Key:  ZXPQPBYYMAHRLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.9971   -3.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 16  1  0
  2  9  1  0
  2 17  1  0
  3 15  1  0
  3 18  1  0
  4 15  2  0
  5  6  2  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  6 11  1  0
  7  9  2  0
  8 12  2  0
  8 14  1  0
  9 13  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2139300

   ethyl 2-(4,5-dimethoxy-3H-inden-1-yl)acetate

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: 262.30

Molecular Weight (Monoisotopic): 262.1205

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays