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CAS 62995-58-8 Methyl 2-[5-(benzyloxy)-1H-indol-3-yl]-2-oxoacetate molecular structure lightbox
CAS RN: 62995-58-8

Methyl 2-[5-(benzyloxy)-1H-indol-3-yl]-2-oxoacetate

  • Product code: SSC-172449
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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: 5g
  • 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 62995-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

62995-58-8 / methyl 2-oxo-2-(5-phenylmethoxy-1H-indol-3-yl)acetate

Standard CAS: 62995-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62995-58-8
Multi CAS
No
Molecular Formula
C18H15NO4
Molecular Weight
309.300000
Exact Mass
309.100108
InChI
InChI=1S/C18H15NO4/c1-22-18(21)17(20)15-10-19-16-8-7-13(9-14(15)16)23-11-12-5-3-2-4-6-12/h2-10,19H,11H2,1H3
InChIKey
IBFQRCJXZZIXGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.42
TPSA
68.39

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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