![CAS 1089343-45-2 N-[2-(5-methoxy-3H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12134689.gif)
CAS RN: 1089343-45-2
N-[2-(5-methoxy-3H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)amine
- Product code: SSC-010138
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
1089343-45-2 / 2-(5-methoxy-3H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
[2-(5-methoxyindol-3-yl)ethyl](3-pyridylmethyl)amine | 2-(5-methoxy-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine | CHEMBL1620970
Basic Information
CAS
1089343-45-2
Multi CAS
Yes
Molecular Formula
C17H19N3O
Molecular Weight
281.350000
Exact Mass
281.152812
SMILES
COC1=CC2=C(C=C1)N=CC2CCNCC3=CN=CC=C3
InChI
InChI=1S/C17H19N3O/c1-21-15-4-5-17-16(9-15)14(12-20-17)6-8-19-11-13-3-2-7-18-10-13/h2-5,7,9-10,12,14,19H,6,8,11H2,1H3
InChIKey
HBQUIMNQAXGEJN-UHFFFAOYSA-N
Synonyms
[2-(5-methoxyindol-3-yl)ethyl](3-pyridylmethyl)amine
2-(5-methoxy-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
CHEMBL1620970
[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL](PYRIDIN-3-YLMETHYL)AMINE
SBB018569
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.45
TPSA
46.51
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
1.4
Consensus LogP
2.39
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
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
3
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