N-[2-(7-Methoxy-1H-indol-3-yl)-ethyl]-acetamide

ID: ALA283600

Chembl Id: CHEMBL283600

PubChem CID: 44281145

Max Phase: Preclinical

Molecular Formula: C13H16N2O2

Molecular Weight: 232.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c(CCNC(C)=O)c[nH]c12

Standard InChI:  InChI=1S/C13H16N2O2/c1-9(16)14-7-6-10-8-15-13-11(10)4-3-5-12(13)17-2/h3-5,8,15H,6-7H2,1-2H3,(H,14,16)

Standard InChI Key:  ODCRWEXUHLLMNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA283600

   N-[2-(7-methoxy-1H-indol-3-yl)ethyl]acetamide

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: 232.28

Molecular Weight (Monoisotopic): 232.1212

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.44

References

1. Rivara S, Mor M, Silva C, Zuliani V, Vacondio F, Spadoni G, Bedini A, Tarzia G, Lucini V, Pannacci M, Fraschini F, Plazzi PV..  (2003)  Three-dimensional quantitative structure-activity relationship studies on selected MT1 and MT2 melatonin receptor ligands: requirements for subtype selectivity and intrinsic activity modulation.,  46  (8): [PMID:12672242] [10.1021/jm020982d]

2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM..  (1998)  Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study.,  41  (20): [PMID:9748358] [10.1021/jm9810093]

Source

Source(1):

• Scientific Literature