3-(benzofuran-2-yl(phenyl)methyl)-1H-indole

ID: ALA4763979

PubChem CID: 162661777

Max Phase: Preclinical

Molecular Formula: C23H17NO

Molecular Weight: 323.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(C(c2cc3ccccc3o2)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C23H17NO/c1-2-8-16(9-3-1)23(19-15-24-20-12-6-5-11-18(19)20)22-14-17-10-4-7-13-21(17)25-22/h1-15,23-24H

Standard InChI Key:  TZSLCNYOCARVNS-UHFFFAOYSA-N

Molfile:  

 
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    3.3653   -4.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5650   -4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2639   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -2.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6815   -3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763979

   ---

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: 323.40

Molecular Weight (Monoisotopic): 323.1310

AlogP: 6.09

#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: 5.59

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.15

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