2-(9H-carbazol-9-yl)-N,N-dimethylethanamine

ID: ALA4520526

Cas Number: 7384-02-3

PubChem CID: 23860

Max Phase: Preclinical

Molecular Formula: C16H18N2

Molecular Weight: 238.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C16H18N2/c1-17(2)11-12-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10H,11-12H2,1-2H3

Standard InChI Key:  PMWWYUOBIQPGJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.8534   -4.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056   -4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049   -3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572   -3.1858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564   -3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -6.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1834   -6.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967   -7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -6.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782   -5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -6.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0
  7  1  1  0
  1 14  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520526

   Carbazole, 9-(2-(dimethylamino)ethyl)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.33

Molecular Weight (Monoisotopic): 238.1470

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 3.33

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.84

References

1. Dunlap LE, Azinfar A, Ly C, Cameron LP, Viswanathan J, Tombari RJ, Myers-Turnbull D, Taylor JC, Grodzki AC, Lein PJ, Kokel D, Olson DE..  (2020)  Identification of Psychoplastogenic N,N-Dimethylaminoisotryptamine (isoDMT) Analogues through Structure-Activity Relationship Studies.,  63  (3): [PMID:31977208] [10.1021/acs.jmedchem.9b01404]

Source

Source(1):

• Scientific Literature