5-fluoro-3-methyl-1H-indole

ID: ALA5195882

Cas Number: 392-13-2

PubChem CID: 22351503

Product Number: F405736, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H8FN

Molecular Weight: 149.17

Names and Identifiers

Canonical SMILES:  Cc1c[nH]c2ccc(F)cc12

Standard InChI:  InChI=1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3

Standard InChI Key:  CSDHAGJNOQIBHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.8886    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.5998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  6  2  2  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
  1  9  2  0
  8 10  1  0
 11  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5195882

   5-Fluoro-3-methylindole

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: 149.17

Molecular Weight (Monoisotopic): 149.0641

AlogP: 2.62

#Rotatable Bonds: ┄

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: ┄

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -1.19

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature