3-(2-bromothiophen-3-yl)-5-fluoro-1H-indole

ID: ALA5265866

Max Phase: Preclinical

Molecular Formula: C12H7BrFNS

Molecular Weight: 296.16

Names and Identifiers

Canonical SMILES:  Fc1ccc2[nH]cc(-c3ccsc3Br)c2c1

Standard InChI:  InChI=1S/C12H7BrFNS/c13-12-8(3-4-16-12)10-6-15-11-2-1-7(14)5-9(10)11/h1-6,15H

Standard InChI Key:  CTHHOBJEMCUYEM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.5973   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.5973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.1616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.3611    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  3  8  1  0
  8  9  2  0
  9  7  1  0
 10  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  1 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5265866

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.16

Molecular Weight (Monoisotopic): 294.9467

AlogP: 4.80

#Rotatable Bonds: 1

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: -1.10

References

1. Winter C, Siepe I, Wise A, Dorali A, Barrett AGM, Witschel M..  (2023)  Agrochemical Lessons for Infectious Disease Research: New Resistance Breaking Antifungal Hits against Candida auris.,  14  (2.0): [PMID:36793433] [10.1021/acsmedchemlett.2c00497]

Source

Source(1):

• Scientific Literature