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

ID: ALA4751764

PubChem CID: 162653262

Max Phase: Preclinical

Molecular Formula: C24H18ClNO

Molecular Weight: 371.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1C(c1ccccc1)c1cc2cc(Cl)ccc2o1

Standard InChI:  InChI=1S/C24H18ClNO/c1-15-23(19-9-5-6-10-20(19)26-15)24(16-7-3-2-4-8-16)22-14-17-13-18(25)11-12-21(17)27-22/h2-14,24,26H,1H3

Standard InChI Key:  CSDLYVYNQUSVRC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.3519  -11.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600  -11.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0582  -10.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7668  -10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716  -11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5516  -11.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0290  -10.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5439  -10.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8462  -10.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2589  -11.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2506  -10.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5182   -8.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9142   -9.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8520  -12.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2641  -12.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0821  -12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4863  -12.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0719  -11.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2283   -9.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0617  -10.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6682  -10.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6048   -9.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9970   -8.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6453  -10.0252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1138   -9.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0
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  1 26  1  0
 14 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751764

   ---

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: 371.87

Molecular Weight (Monoisotopic): 371.1077

AlogP: 7.06

#Rotatable Bonds: 3

Polar Surface Area: 28.93

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.63

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