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CAS 128593-40-8 ETHYL 6-BROMO-5-METHOXYINDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 128593-40-8

ETHYL 6-BROMO-5-METHOXYINDOLE-2-CARBOXYLATE

  • Product code: SSC-035819
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • 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 128593-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Shanghai Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g -- 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g -- 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Shanghai Inquiry

128593-40-8 / ethyl 6-bromo-5-methoxy-1H-indole-2-carboxylate

Standard CAS: 128593-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128593-40-8
Multi CAS
No
Molecular Formula
C12H12BrNO3
Molecular Weight
298.130000
Exact Mass
297.000060
SMILES
CCOC(=O)C1=CC2=CC(=C(C=C2N1)Br)OC
InChI
InChI=1S/C12H12BrNO3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3H2,1-2H3
InChIKey
NXCJORQJZBIJRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.51
TPSA
51.32

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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