2,3-dihydro-1H,1'H-2,3'-biindole

ID: ALA4528089

Cas Number: 6637-10-1

PubChem CID: 243118

Max Phase: Preclinical

Molecular Formula: C16H14N2

Molecular Weight: 234.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)CC(c1c[nH]c3ccccc13)N2

Standard InChI:  InChI=1S/C16H14N2/c1-3-7-14-11(5-1)9-16(18-14)13-10-17-15-8-4-2-6-12(13)15/h1-8,10,16-18H,9H2

Standard InChI Key:  OGXXVLOAJZDVFY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    1.4421  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355  -16.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546  -16.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787  -15.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681  -14.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853  -14.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492  -14.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950  -13.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269  -14.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319  -13.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859  -14.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958  -13.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129  -13.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529  -13.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467  -14.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -13.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564  -12.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632  -12.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 11 14  1  0
 13 12  1  0
 12 10  1  0
  7 10  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:

   

   ALA4528089

   2,3-Dihydro-2,3'-bi-1h-indole

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: 234.30

Molecular Weight (Monoisotopic): 234.1157

AlogP: 3.88

#Rotatable Bonds: 1

Polar Surface Area: 27.82

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.19

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 0.37

References

1. Tice CM, Zheng YJ..  (2016)  Non-canonical modulators of nuclear receptors.,  26  (17): [PMID:27503683] [10.1016/j.bmcl.2016.07.067]

Source

Source(1):

• Scientific Literature