2-Nitrobenzyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-1-carboxylate

ID: ALA5173623

Chembl Id: CHEMBL5173623

PubChem CID: 168274836

Max Phase: Preclinical

Molecular Formula: C21H21N3O6

Molecular Weight: 411.41

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C21H21N3O6/c1-14(25)22-10-9-15-12-23(20-8-7-17(29-2)11-18(15)20)21(26)30-13-16-5-3-4-6-19(16)24(27)28/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25)

Standard InChI Key:  RHDQNEMKKDKLCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173623

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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: 411.41

Molecular Weight (Monoisotopic): 411.1430

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 112.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.05

References

1. Somalo-Barranco G, Serra C, Lyons D, Piggins HD, Jockers R, Llebaria A..  (2022)  Design and Validation of the First Family of Photo-Activatable Ligands for Melatonin Receptors.,  65  (16.0): [PMID:35930058] [10.1021/acs.jmedchem.2c00717]

Source

Source(1):

• Scientific Literature