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

ID: ALA4756316

PubChem CID: 162655527

Max Phase: Preclinical

Molecular Formula: C25H21NO2

Molecular Weight: 367.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3

Standard InChI Key:  YANWLBFBHJAYDF-UHFFFAOYSA-N

Molfile:  

 
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   14.4758  -19.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838  -20.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820  -18.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906  -18.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6420  -17.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7920  -19.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5653  -18.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7286  -18.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6196  -22.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2376  -17.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756316

   ---

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: 367.45

Molecular Weight (Monoisotopic): 367.1572

AlogP: 6.41

#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: 5.63

CX LogD: 5.63

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.38

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