3-((5-methoxybenzofuran-2-yl)(phenyl)methyl)-1H-indole

ID: ALA4793585

PubChem CID: 162673892

Max Phase: Preclinical

Molecular Formula: C24H19NO2

Molecular Weight: 353.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1

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

Standard InChI Key:  IFQXKRYTXKTPRJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.8977  -18.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057  -18.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039  -17.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125  -17.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974  -18.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0896  -17.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919  -18.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047  -18.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963  -17.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639  -16.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599  -16.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977  -19.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098  -20.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278  -20.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321  -19.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177  -18.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740  -16.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074  -17.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2139  -17.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872  -17.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505  -16.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5428  -16.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910  -17.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834  -17.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  1  1  0
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  1 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793585

   ---

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: -0.16

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