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

ID: ALA4753528

PubChem CID: 162653851

Max Phase: Preclinical

Molecular Formula: C23H16ClNO

Molecular Weight: 357.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1

Standard InChI:  InChI=1S/C23H16ClNO/c24-17-10-11-21-16(12-17)13-22(26-21)23(15-6-2-1-3-7-15)19-14-25-20-9-5-4-8-18(19)20/h1-14,23,25H

Standard InChI Key:  PXODDVYHXBJELT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2786  -11.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866  -11.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848  -10.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983  -11.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783  -11.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556  -11.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705  -10.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728  -11.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856  -11.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772  -10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -9.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8408   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786  -12.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0088  -13.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130  -12.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986  -11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -9.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884  -10.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948  -10.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3681  -10.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315   -9.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237   -9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719  -10.2150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  1 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753528

   ---

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: 357.84

Molecular Weight (Monoisotopic): 357.0920

AlogP: 6.75

#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: 6.19

CX LogD: 6.19

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -0.43

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