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CAS 185212-31-1 Ethyl 4,5-dimethoxyindole-2-carboxylate molecular structure lightbox
CAS RN: 185212-31-1

Ethyl 4,5-dimethoxyindole-2-carboxylate

  • Product code: SSC-085723
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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: 1g
  • Available purity: ≥95%
  • 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 185212-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

185212-31-1 / ethyl 4,5-dimethoxy-1H-indole-2-carboxylate

Standard CAS: 185212-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185212-31-1
Multi CAS
No
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2OC)OC
InChI
InChI=1S/C13H15NO4/c1-4-18-13(15)10-7-8-9(14-10)5-6-11(16-2)12(8)17-3/h5-7,14H,4H2,1-3H3
InChIKey
CZJQBZNLVGKZRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.36
TPSA
60.55

LogP / Solubility

WLOGP
2.36
MLOGP
2.08
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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