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CAS 21909-49-9 ETHYL 2-METHYL-3-INDOLEACETATE molecular structure lightbox
CAS RN: 21909-49-9

ETHYL 2-METHYL-3-INDOLEACETATE

  • Product code: SSC-105466
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21909-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry

21909-49-9 / ethyl 2-(2-methyl-1H-indol-3-yl)acetate

Standard CAS: 21909-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21909-49-9
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CCOC(=O)CC1=C(NC2=CC=CC=C21)C
InChI
InChI=1S/C13H15NO2/c1-3-16-13(15)8-11-9(2)14-12-7-5-4-6-10(11)12/h4-7,14H,3,8H2,1-2H3
InChIKey
SLEXJGHKKHQSDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.37
TPSA
42.09

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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