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CAS 153969-91-6 5-(prop-2-ynynloxy)indole molecular structure lightbox
CAS RN: 153969-91-6

5-(prop-2-ynynloxy)indole

  • Product code: SSC-063343
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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: ≥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 153969-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

153969-91-6 / 5-prop-2-ynoxy-1H-indole

Standard CAS: 153969-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153969-91-6
Multi CAS
No
Molecular Formula
C11H9NO
Molecular Weight
171.190000
Exact Mass
171.068414
SMILES
C#CCOC1=CC2=C(C=C1)NC=C2
InChI
InChI=1S/C11H9NO/c1-2-7-13-10-3-4-11-9(8-10)5-6-12-11/h1,3-6,8,12H,7H2
InChIKey
UOMBOZOHHCAYNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.63
TPSA
25.02

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

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

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