1-Benzyl-2-phenyl-4,5,6,7-tetrahydro-1H-indole

ID: ALA3415710

Chembl Id: CHEMBL3415710

PubChem CID: 82018763

Max Phase: Preclinical

Molecular Formula: C21H21N

Molecular Weight: 287.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(-c3ccccc3)cc3c2CCCC3)cc1

Standard InChI:  InChI=1S/C21H21N/c1-3-9-17(10-4-1)16-22-20-14-8-7-13-19(20)15-21(22)18-11-5-2-6-12-18/h1-6,9-12,15H,7-8,13-14,16H2

Standard InChI Key:  ZBQNQZJFNNJBLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3415710

   1-Benzyl-2-phenyl-4,5,6,7-tetrahydroindole

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: 287.41

Molecular Weight (Monoisotopic): 287.1674

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 4.93

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -0.85

References

1. Andreev IA, Manvar D, Barreca ML, Belov DS, Basu A, Sweeney NL, Ratmanova NK, Lukyanenko ER, Manfroni G, Cecchetti V, Frick DN, Altieri A, Kaushik-Basu N, Kurkin AV..  (2015)  Discovery of the 2-phenyl-4,5,6,7-Tetrahydro-1H-indole as a novel anti-hepatitis C virus targeting scaffold.,  96  [PMID:25890075] [10.1016/j.ejmech.2015.04.022]

Source

Source(1):

• Scientific Literature