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CAS 211179-97-4 Ethyl α-Acetamido-α-carbethoxy-β-(7-aza-3-indolyl)propionate molecular structure lightbox
CAS RN: 211179-97-4

Ethyl α-Acetamido-α-carbethoxy-β-(7-aza-3-indolyl)propionate

  • Product code: SSC-100764
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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: 0.1g, 0.25g, 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 211179-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

211179-97-4 / diethyl 2-acetamido-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)propanedioate

Standard CAS: 211179-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211179-97-4
Multi CAS
No
Molecular Formula
C17H21N3O5
Molecular Weight
347.400000
Exact Mass
347.148121
SMILES
CCOC(=O)C(CC1=CNC2=C1C=CC=N2)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C17H21N3O5/c1-4-24-15(22)17(20-11(3)21,16(23)25-5-2)9-12-10-19-14-13(12)7-6-8-18-14/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
CWXWWNREJHXTSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.61
TPSA
110.38

LogP / Solubility

WLOGP
1.11
MLOGP
0.99
XLogP3
1.5
Consensus LogP
1.2
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05

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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