![CAS 1292285-54-1 N-[2-(5-Hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1292285-54-1.gif)
CAS RN: 1292285-54-1
N-[2-(5-Hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1292285-54-1
- Purity/Analytical Methods: >99.0%
1292285-54-1 / N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
Basic Information
CAS
1292285-54-1
Multi CAS
No
Molecular Formula
C14H18N2O3
Molecular Weight
262.300000
Exact Mass
262.131742
SMILES
CC1=C(C2=C(N1)C=CC(=C2)O)CCNC(=O)COC
InChI
InChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18)
InChIKey
YBXBWBBVLXZQBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.29
TPSA
74.35
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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