CAS RN: 1116229-84-5
1-(6-Amino-5-methoxyindolin-1-yl)-2-(dimethylamino)ethanone
- Product code: SSC-012244
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 | Shanghai | Inquiry |
1116229-84-5 / 1-(6-amino-5-methoxyindol-1-yl)-2-(dimethylamino)ethanone
SCHEMBL2206362 | DTXSID90696895 | IYJXFRBYNGFYHJ-UHFFFAOYSA-N
Basic Information
CAS
1116229-84-5
Multi CAS
Yes
Molecular Formula
C13H17N3O2
Molecular Weight
247.290000
Exact Mass
247.132077
SMILES
CN(C)CC(=O)N1C=CC2=CC(=C(C=C21)N)OC
InChI
InChI=1S/C13H17N3O2/c1-15(2)8-13(17)16-5-4-9-6-12(18-3)10(14)7-11(9)16/h4-7H,8,14H2,1-3H3
InChIKey
AQXBGNALPUIDCH-UHFFFAOYSA-N
Synonyms
SCHEMBL2206362
DTXSID90696895
IYJXFRBYNGFYHJ-UHFFFAOYSA-N
AKOS016006776
SY345917
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.08
TPSA
60.49
LogP / Solubility
WLOGP
1.43
MLOGP
1.27
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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