2-(1H-Indol-2-yl)phenyl benzoate

ID: ALA4569151

PubChem CID: 155550761

Max Phase: Preclinical

Molecular Formula: C21H15NO2

Molecular Weight: 313.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccccc1-c1cc2ccccc2[nH]1)c1ccccc1

Standard InChI:  InChI=1S/C21H15NO2/c23-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)19-14-16-10-4-6-12-18(16)22-19/h1-14,22H

Standard InChI Key:  ZMAWHOKWRLMZSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.4358   -6.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -7.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -7.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671   -6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   -7.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2074   -7.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -6.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953   -5.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725   -5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539   -5.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -3.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5978   -5.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4220   -5.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059   -3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5832   -3.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569151

   ---

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: 313.36

Molecular Weight (Monoisotopic): 313.1103

AlogP: 5.05

#Rotatable Bonds: 3

Polar Surface Area: 42.09

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: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -0.46

References

1. Sherer C, Prabhu S, Adams D, Hayes J, Rowther F, Tolaymat I, Warr T, Snape TJ..  (2018)  Towards identifying potent new hits for glioblastoma.,  9  (11): [PMID:30568753] [10.1039/C8MD00436F]

Source

Source(1):

• Scientific Literature