SID47198543

ID: ALA1604253

PubChem CID: 589080

Max Phase: Preclinical

Molecular Formula: C18H17NO3

Molecular Weight: 295.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCn2cc(C=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C18H17NO3/c1-21-15-6-8-16(9-7-15)22-11-10-19-12-14(13-20)17-4-2-3-5-18(17)19/h2-9,12-13H,10-11H2,1H3

Standard InChI Key:  SFRCPMXTOWXILH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.6052   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -3.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 16  1  0
  2 12  2  0
  3 17  1  0
  3 22  1  0
  4  5  1  0
  4  8  1  0
  4 11  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 13 14  2  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 20  1  0
 19 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604253

   1-[2-(4-Methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde

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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays