2-(2-methylindolin-1-yl)-1-(1-piperidyl)ethanone

ID: ALA4793864

PubChem CID: 108993551

Max Phase: Preclinical

Molecular Formula: C16H22N2O

Molecular Weight: 258.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1Cc2ccccc2N1CC(=O)N1CCCCC1

Standard InChI:  InChI=1S/C16H22N2O/c1-13-11-14-7-3-4-8-15(14)18(13)12-16(19)17-9-5-2-6-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3

Standard InChI Key:  GZJGEXMJBMQREH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   34.4458   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1577   -3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8695   -4.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1577   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8617   -4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5695   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2852   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2887   -4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5764   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6498   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8452   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9820   -3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4360   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6339   -3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3766   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9277   -4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7278   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6452   -3.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2868   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1 18  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 13  1  0
 12 18  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 10 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793864

   2-(2-Methyl-2,3-dihydroindol-1-yl)-1-piperidin-1-ylethanone

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: 258.37

Molecular Weight (Monoisotopic): 258.1732

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.34

References

1. Li M,Huang C,Wu X,Ding F,Hu Z,Zhu Y,Zhao L,Hou L,Chen H,Wang H,Xu J,Tang D.  (2020)  The optimization of a novel selective antagonist for human M muscarinic acetylcholine receptor.,  30  (24): [PMID:33132116] [10.1016/j.bmcl.2020.127632]

Source

Source(1):

• Scientific Literature