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CAS 77872-41-4 3-[2-(ETHYL-METHYL-AMINO)-ETHYL]-1H-INDOL-4-OL molecular structure lightbox
CAS RN: 77872-41-4

3-[2-(ETHYL-METHYL-AMINO)-ETHYL]-1H-INDOL-4-OL

  • Product code: SSC-187417
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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 77872-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

77872-41-4 / 3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol

Standard CAS: 77872-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77872-41-4
Multi CAS
No
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
InChI
InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3
InChIKey
ORWQBKPSGDRPPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.84
TPSA
39.26

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.37

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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