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

ID: ALA4475086

PubChem CID: 155537678

Max Phase: Preclinical

Molecular Formula: C16H13NO2

Molecular Weight: 251.28

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H13NO2/c1-11(18)19-16-9-5-3-7-13(16)15-10-12-6-2-4-8-14(12)17-15/h2-10,17H,1H3

Standard InChI Key:  CISBDNAVRZDXGO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.4164  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153  -12.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296  -13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278  -11.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428  -12.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477  -12.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391  -13.1764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234  -12.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312  -11.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459  -12.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619  -13.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856  -13.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5944  -12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735  -11.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512  -11.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327  -11.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387  -10.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633  -10.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -9.6408    0.0000 O   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  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475086

   ---

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: 251.28

Molecular Weight (Monoisotopic): 251.0946

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: -0.23

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