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

ID: ALA4780205

PubChem CID: 162663840

Max Phase: Preclinical

Molecular Formula: C24H19NO2

Molecular Weight: 353.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2cc3ccccc3o2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C24H19NO2/c1-26-18-12-10-16(11-13-18)24(20-15-25-21-8-4-3-7-19(20)21)23-14-17-6-2-5-9-22(17)27-23/h2-15,24-25H,1H3

Standard InChI Key:  SUATXLLIJOIACZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.0011  -12.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7092  -12.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7074  -11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4160  -11.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4208  -12.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2008  -12.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1931  -11.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4954  -12.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9081  -12.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8998  -11.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1673  -10.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634  -10.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5012  -13.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9132  -14.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7313  -14.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1355  -13.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7211  -12.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8775  -10.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7109  -11.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3173  -11.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0906  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2540  -10.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6462  -10.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450  -14.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7415  -15.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780205

   ---

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: 353.42

Molecular Weight (Monoisotopic): 353.1416

AlogP: 6.10

#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: 5.43

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.17

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