2-(benzofuran-2-yl(4-methoxyphenyl)methyl)-3-methyl-1H-indole

ID: ALA4782650

PubChem CID: 162664875

Max Phase: Preclinical

Molecular Formula: C25H21NO2

Molecular Weight: 367.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2cc3ccccc3o2)c2[nH]c3ccccc3c2C)cc1

Standard InChI:  InChI=1S/C25H21NO2/c1-16-20-8-4-5-9-21(20)26-25(16)24(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,24,26H,1-2H3

Standard InChI Key:  TXKYPOQBWLQOHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   35.4102  -18.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4091  -18.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1171  -19.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1153  -17.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8239  -18.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8287  -18.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6088  -19.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0861  -18.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6010  -17.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9033  -18.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3161  -19.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3077  -17.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9091  -19.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3212  -20.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1392  -20.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5435  -19.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1291  -19.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1197  -17.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9708  -17.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5748  -16.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2818  -16.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9836  -16.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9795  -15.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2678  -15.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5689  -15.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6717  -18.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5529  -21.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1495  -22.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 12 18  2  0
 18 21  1  0
 20 19  1  0
 19 12  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 15 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782650

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.45

Molecular Weight (Monoisotopic): 367.1572

AlogP: 6.41

#Rotatable Bonds: 4

Polar Surface Area: 38.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.10

References

1. Siddiqui SK,SahayaSheela VJ,Kolluru S,Pandian GN,Santhoshkumar TR,Dan VM,Ramana CV.  (2020)  Discovery of 3-(benzofuran-2-ylmethyl)-1H-indole derivatives as potential autophagy inducers in cervical cancer cells.,  30  (19): [PMID:32769048] [10.1016/j.bmcl.2020.127431]

Source

Source(1):

• Scientific Literature