(1-methyl-1H-indol-4-yl)methanol

ID: ALA4580574

Cas Number: 859850-95-6

PubChem CID: 17608739

Max Phase: Preclinical

Molecular Formula: C10H11NO

Molecular Weight: 161.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc2c(CO)cccc21

Standard InChI:  InChI=1S/C10H11NO/c1-11-6-5-9-8(7-12)3-2-4-10(9)11/h2-6,12H,7H2,1H3

Standard InChI Key:  HRDMALIGWIPQLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.2904   -4.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -3.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -4.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912   -4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580574

   (1-methyl-1H-indol-4-yl)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: 161.20

Molecular Weight (Monoisotopic): 161.0841

AlogP: 1.67

#Rotatable Bonds: 1

Polar Surface Area: 25.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: -0.26

References

1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(1):

• Scientific Literature