N-(2-chlorophenyl)-1H-indole-3-carboxamide

ID: ALA1077587

Cas Number: 61788-27-0

PubChem CID: 12375091

Product Number: N726750, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O

Molecular Weight: 270.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1Cl)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C15H11ClN2O/c16-12-6-2-4-8-14(12)18-15(19)11-9-17-13-7-3-1-5-10(11)13/h1-9,17H,(H,18,19)

Standard InChI Key:  OYUBLAUHKNUTEB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   14.8966   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8954   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6098   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6079    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3228   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3277   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1146   -1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1238    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8451    1.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4174    1.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4324    2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1584    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1737    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4691    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7431    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7313    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0112    2.0286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 10 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1077587

   N-(2-Chlorophenyl)-1H-indole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.72

Molecular Weight (Monoisotopic): 270.0560

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.78

CX Basic pKa: ┄

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.46

References

1. Qiao L, Choi S, Case A, Gainer TG, Seyb K, Glicksman MA, Lo DC, Stein RL, Cuny GD..  (2009)  Structure-activity relationship study of EphB3 receptor tyrosine kinase inhibitors.,  19  (21): [PMID:19783434] [10.1016/j.bmcl.2009.09.010]

Source

Source(1):

• Scientific Literature