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CAS 104699-49-2 Ethyl 3-Allylindole-2-carboxylate molecular structure lightbox
CAS RN: 104699-49-2

Ethyl 3-Allylindole-2-carboxylate

  • Product code: SSC-006456
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104699-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
5g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry

104699-49-2 / ethyl 3-prop-2-enyl-1H-indole-2-carboxylate

Ethyl 3-Allylindole-2-carboxylate | MFCD30378913 | 1H-Indole-2-carboxylic acid, 3-(2-propenyl)-, ethyl ester

Standard CAS: 104699-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104699-49-2
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N1)CC=C
InChI
InChI=1S/C14H15NO2/c1-3-7-11-10-8-5-6-9-12(10)15-13(11)14(16)17-4-2/h3,5-6,8-9,15H,1,4,7H2,2H3
InChIKey
LRWIIHHRNSTLNG-UHFFFAOYSA-N
Synonyms
Ethyl 3-Allylindole-2-carboxylate MFCD30378913 1H-Indole-2-carboxylic acid, 3-(2-propenyl)-, ethyl ester ethyl 3-allyl-1H-indole-2-carboxylate ethyl 3-prop-2-enyl-1H-indole-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.16
TPSA
42.09

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.7
Consensus LogP
3.16
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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