(2E)-3-(1H-indol-3-yl)-1-(thiophen-3-yl)prop-2-en-1-one

ID: ALA2297196

Chembl Id: CHEMBL2297196

PubChem CID: 76331322

Max Phase: Preclinical

Molecular Formula: C15H11NOS

Molecular Weight: 253.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1c[nH]c2ccccc12)c1ccsc1

Standard InChI:  InChI=1S/C15H11NOS/c17-15(12-7-8-18-10-12)6-5-11-9-16-14-4-2-1-3-13(11)14/h1-10,16H/b6-5+

Standard InChI Key:  UINULTSEDXBSET-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA2297196

   (E)-3-(1H-indol-3-yl)-1-thiophen-3-ylprop-2-en-1-one

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: 253.33

Molecular Weight (Monoisotopic): 253.0561

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.55

Np Likeness Score: -0.91

References

1. Raj CGD, Sarojini BK, Hegde S, Sreenivasa S, Ravikumar YS, Bhanuprakash V, Revanaiah Y, Ragavendra R.  (2013)  In vitro biological activities of new heterocyclic chalcone derivatives,  22  (5): [10.1007/s00044-012-0193-9]

Source

Source(1):

• Scientific Literature