N-(2,3-Dihydro-1H-inden-5-yl)-1H-indole-2-carboxamide

ID: ALA4537956

PubChem CID: 9369384

Max Phase: Preclinical

Molecular Formula: C18H16N2O

Molecular Weight: 276.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C18H16N2O/c21-18(17-11-14-4-1-2-7-16(14)20-17)19-15-9-8-12-5-3-6-13(12)10-15/h1-2,4,7-11,20H,3,5-6H2,(H,19,21)

Standard InChI Key:  IKZCXHXNGALEKG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   17.9644  -20.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633  -21.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3823  -20.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6695  -19.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3851  -21.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6742  -21.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8459  -22.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605  -22.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9936  -21.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -19.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5407  -20.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8288  -19.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5409  -21.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7428  -19.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779  -20.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267  -19.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9388  -18.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286  -18.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7107  -18.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3046  -18.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130  -19.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 17  1  0
 16 15  1  0
 15 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537956

   N-(2,3-dihydro-1H-inden-5-yl)-1H-indole-2-carboxamide

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: 276.34

Molecular Weight (Monoisotopic): 276.1263

AlogP: 3.91

#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: 11.90

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.32

References

1. Qiu Y, Xiao Z, Wang Y, Zhang D, Zhang W, Wang G, Chen W, Liang G, Li X, Zhang Y, Liu Z..  (2019)  Optimization and anti-inflammatory evaluation of methyl gallate derivatives as a myeloid differentiation protein 2 inhibitor.,  27  (20): [PMID:31466835] [10.1016/j.bmc.2019.115049]

Source

Source(1):

• Scientific Literature