SID4256074

ID: ALA1604212

PubChem CID: 1880472

Max Phase: Preclinical

Molecular Formula: C15H19NO4

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(CCOC)c2ccc(O)cc12

Standard InChI:  InChI=1S/C15H19NO4/c1-4-20-15(18)14-10(2)16(7-8-19-3)13-6-5-11(17)9-12(13)14/h5-6,9,17H,4,7-8H2,1-3H3

Standard InChI Key:  PZFCREHIGJIJOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.9369   -1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 18  1  0
  2 10  2  0
  3 13  1  0
  4 17  1  0
  4 20  1  0
  5  8  1  0
  5  9  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  6 11  2  0
  7  9  2  0
  7 10  1  0
  8 12  2  0
  9 16  1  0
 11 13  1  0
 12 15  1  0
 13 15  2  0
 14 17  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604212

   ethyl 5-hydroxy-1-(2-methoxyethyl)-2-methyl-1H-indole-3-carboxylate

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: 277.32

Molecular Weight (Monoisotopic): 277.1314

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays