2-(1H-indol-2-yl)aniline

ID: ALA4559479

Cas Number: 32566-01-1

PubChem CID: 735966

Product Number: I698890, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H12N2

Molecular Weight: 208.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccccc1-c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H12N2/c15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14/h1-9,16H,15H2

Standard InChI Key:  IAKRGXQCKYFJCB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   16.9202  -19.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191  -20.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6271  -20.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6253  -18.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3340  -19.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3387  -20.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188  -20.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5961  -19.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1110  -19.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113  -19.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8235  -20.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399  -20.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0452  -19.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6280  -18.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8129  -18.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3982  -18.2469    0.0000 N   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
M  END

Alternative Forms

1. Parent:

   

   ALA4559479

   2-(2-AMINOPHENYL)INDOLE

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: 208.26

Molecular Weight (Monoisotopic): 208.1000

AlogP: 3.42

#Rotatable Bonds: 1

Polar Surface Area: 41.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.13

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.44

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]

2. Kumar G, Kiran Tudu A..  (2023)  Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors.,  80  [PMID:36731248] [10.1016/j.bmc.2023.117187]

Source

Source(1):

• Scientific Literature