CAS RN: 159503-76-1
1H-Indole-3-MethanaMine, 7-chloro-N,N-diMethyl-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260417 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS159503-76-1
- Purity/Analytical Methods: >99.0%
159503-76-1 / 1-(7-chloro-1H-indol-3-yl)-N,N-dimethylmethanamine
Basic Information
CAS
159503-76-1
Multi CAS
No
Molecular Formula
C11H13ClN2
Molecular Weight
208.690000
Exact Mass
208.076726
SMILES
CN(C)CC1=CNC2=C1C=CC=C2Cl
InChI
InChI=1S/C11H13ClN2/c1-14(2)7-8-6-13-11-9(8)4-3-5-10(11)12/h3-6,13H,7H2,1-2H3
InChIKey
MPRBMXVJWHETAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.7
TPSA
19.03
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.5
Consensus LogP
2.64
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-1.95
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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