N-(2-(1,6,7-trimethyl-1H-indol-3-yl)ethyl)acetamide

ID: ALA4088981

PubChem CID: 137644672

Max Phase: Preclinical

Molecular Formula: C15H20N2O

Molecular Weight: 244.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCCc1cn(C)c2c(C)c(C)ccc12

Standard InChI:  InChI=1S/C15H20N2O/c1-10-5-6-14-13(7-8-16-12(3)18)9-17(4)15(14)11(10)2/h5-6,9H,7-8H2,1-4H3,(H,16,18)

Standard InChI Key:  PCWULMBOBVYXJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.0214  -10.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372   -9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173   -8.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2414   -9.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1098   -6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232   -8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6587   -7.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315  -10.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3091   -7.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257   -9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8175   -9.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0615   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2649   -8.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574   -6.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799  -10.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5325  -11.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085  -10.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  3  2  0
  5  1  1  0
  6 10  1  0
  7  2  2  0
  8  6  2  0
  9  5  2  0
 10 13  1  0
 11 12  2  0
 12  9  1  0
 13 14  1  0
 14  4  1  0
 15  6  1  0
  4  2  1  0
  7 11  1  0
  1 16  1  0
  9 17  1  0
 12 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4088981

   ---

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: 244.34

Molecular Weight (Monoisotopic): 244.1576

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -0.86

References

1. Zaryanova EV, Lozinskaya NA, Beznos OV, Volkova MS, Chesnokova NB, Zefirov NS..  (2017)  Oxindole-based intraocular pressure reducing agents.,  27  (16): [PMID:28687205] [10.1016/j.bmcl.2017.06.065]

Source

Source(1):

• Scientific Literature