2-Benzyl-2,3-dihydro-9-phenyl-1H-indeno[2,1-c]pyridire Hydrobromide

ID: ALA3249178

PubChem CID: 21511016

Max Phase: Preclinical

Molecular Formula: C25H22BrN

Molecular Weight: 335.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.C1=C2C(=C(c3ccccc3)c3ccccc32)CN(Cc2ccccc2)C1

Standard InChI:  InChI=1S/C25H21N.BrH/c1-3-9-19(10-4-1)17-26-16-15-22-21-13-7-8-14-23(21)25(24(22)18-26)20-11-5-2-6-12-20;/h1-15H,16-18H2;1H

Standard InChI Key:  VQILBAOKFWGFNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.4283  -19.6194    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0934  -18.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941  -17.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106  -17.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265  -16.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258  -17.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8092  -17.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119  -18.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451  -17.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343  -17.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171  -16.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107  -15.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216  -16.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387  -16.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437  -18.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411  -19.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728  -19.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8072  -20.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098  -20.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781  -19.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085  -18.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440  -18.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9202  -18.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6557  -18.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150  -17.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033  -17.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  3  8  2  0
  4 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
  8 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
  7 21  1  0
M  END

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: 335.45

Molecular Weight (Monoisotopic): 335.1674

AlogP: 5.40

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.20

CX LogP: 5.23

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.01

References

1. Ellefson CR, Woo CM, Cusic JW..  (1978)  Synthesis and antiarrhythmic activity of 2-dialkylaminoalkyl-9-phenyl-1H-indeno[2,1-c]pyridine derivatives.,  21  (4): [PMID:650662] [10.1021/jm00202a005]

Source

Source(1):

• Scientific Literature