1-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-1H-indole hydrochloride

ID: ALA3797481

PubChem CID: 127045823

Max Phase: Preclinical

Molecular Formula: C12H14ClN3

Molecular Weight: 199.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.c1ccc2c(c1)ccn2CC1=NCCN1

Standard InChI:  InChI=1S/C12H13N3.ClH/c1-2-4-11-10(3-1)5-8-15(11)9-12-13-6-7-14-12;/h1-5,8H,6-7,9H2,(H,13,14);1H

Standard InChI Key:  VNNVPLCROZGJMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.5456   -1.3887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -4.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -4.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
  5 10  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 11 12  1  0
  2 11  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: 199.26

Molecular Weight (Monoisotopic): 199.1109

AlogP: 1.64

#Rotatable Bonds: 2

Polar Surface Area: 29.32

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 1.37

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -1.01

References

1. Sączewski J, Hudson A, Scheinin M, Wasilewska A, Sączewski F, Rybczyńska A, Ferdousi M, Laurila JM, Boblewski K, Lehmann A, Watts H, Ma D..  (2016)  Transfer of SAR information from hypotensive indazole to indole derivatives acting at α-adrenergic receptors: In vitro and in vivo studies.,  115  [PMID:27031216] [10.1016/j.ejmech.2016.03.026]

Source

Source(1):

• Scientific Literature