5-bromo-2,3-dimethyl-1H-indole

ID: ALA5194440

Cas Number: 4583-55-5

PubChem CID: 12793097

Product Number: B184620, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H10BrN

Molecular Weight: 224.10

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccc(Br)cc2c1C

Standard InChI:  InChI=1S/C10H10BrN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3

Standard InChI Key:  IOGAIEWEHFPGNO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.4033    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077   -0.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.5047    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
  8 10  1  0
  9 11  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5194440

   5-Bromo-2,3-dimethyl-1h-indole

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: 224.10

Molecular Weight (Monoisotopic): 222.9997

AlogP: 3.55

#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: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.70

Np Likeness Score: -1.15

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

Source

Source(1):

• Scientific Literature