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CAS 491601-40-2 ethyl 2-butyl-1H-indole-6-carboxylate molecular structure lightbox
CAS RN: 491601-40-2

ethyl 2-butyl-1H-indole-6-carboxylate

  • Product code: SSC-155553
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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: ＞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 491601-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

491601-40-2 / ethyl 2-butyl-1H-indole-6-carboxylate

Standard CAS: 491601-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
491601-40-2
Multi CAS
No
Molecular Formula
C15H19NO2
Molecular Weight
245.320000
Exact Mass
245.141579
InChI
InChI=1S/C15H19NO2/c1-3-5-6-13-9-11-7-8-12(10-14(11)16-13)15(17)18-4-2/h7-10,16H,3-6H2,1-2H3
InChIKey
BJRMBSQNGCIMCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.87
TPSA
42.09

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
4
Consensus LogP
3.65
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-1.6

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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