(3,5-dimethyl-1H-indol-2-yl)(phenyl)methanol

ID: ALA5077278

PubChem CID: 54792440

Max Phase: Preclinical

Molecular Formula: C17H17NO

Molecular Weight: 251.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(C(O)c3ccccc3)c(C)c2c1

Standard InChI:  InChI=1S/C17H17NO/c1-11-8-9-15-14(10-11)12(2)16(18-15)17(19)13-6-4-3-5-7-13/h3-10,17-19H,1-2H3

Standard InChI Key:  WYSJRBNZOUNUBJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6742   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -3.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -2.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -4.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -3.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -5.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5077278

   (3,5-dimethyl-1H-indol-2-yl)(phenyl)methanol

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: 251.33

Molecular Weight (Monoisotopic): 251.1310

AlogP: 3.87

#Rotatable Bonds: 2

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.13

References

1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M..  (2021)  Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. ,  64  (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686]

Source

Source(1):

• Scientific Literature