3-methoxy indole

ID: ALA5181011

Cas Number: 16712-55-3

PubChem CID: 13736886

Max Phase: Preclinical

Molecular Formula: C9H9NO

Molecular Weight: 147.18

Names and Identifiers

Canonical SMILES:  COc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C9H9NO/c1-11-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3

Standard InChI Key:  CKDZUORTXOCQNI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.6202    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  3  7  2  0
  8  5  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  4 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5181011

   3-Methoxy-1H-indole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 147.18

Molecular Weight (Monoisotopic): 147.0684

AlogP: 2.18

#Rotatable Bonds: 1

Polar Surface Area: 25.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: -0.20

References

1. Lee C, Gong J, Kim J, Ko H, An S, Bang S, Deyrup ST, Noh M, Shim SH..  (2022)  Adiponectin-Secretion-Promoting Cyclic Peptide-Polyketide Hybrids from a Halophyte-Associated Fungus, Colletotrichum gloeosporioides JS0417.,  85  (3.0): [PMID:35172097] [10.1021/acs.jnatprod.1c01102]

Source

Source(1):

• Scientific Literature