1-Benzoyl-2-phenylindole

ID: ALA2271981

Cas Number: 53330-45-3

PubChem CID: 13207646

Max Phase: Preclinical

Molecular Formula: C21H15NO

Molecular Weight: 297.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)n1c(-c2ccccc2)cc2ccccc21

Standard InChI:  InChI=1S/C21H15NO/c23-21(17-11-5-2-6-12-17)22-19-14-8-7-13-18(19)15-20(22)16-9-3-1-4-10-16/h1-15H

Standard InChI Key:  UKOGCJMDGNDYFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   13.8910  -14.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3712  -14.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1566  -14.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1566  -15.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672  -15.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5924  -16.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110  -16.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045  -16.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3712  -15.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1206  -13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3181  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593  -12.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113  -11.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4138  -11.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6685  -12.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0697  -14.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611  -15.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0697  -16.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611  -16.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8398  -16.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271  -16.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8398  -15.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611  -14.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  2 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 23  2  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271981

   Phenyl(2-phenyl-1H-indol-1-yl)methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.36

Molecular Weight (Monoisotopic): 297.1154

AlogP: 5.00

#Rotatable Bonds: 2

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.66

References

1. Abdel-Aty AS.  (2010)  Fungicidal activity of indole derivatives against some plant pathogenic fungi,  35  (4): [10.1584/jpestics.G09-66]

Source

Source(1):

• Scientific Literature