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 | Beijing | Inquiry |
170489-17-5 / 4,7-dimethoxy-1H-indole-3-carbaldehyde
Basic Information
CAS
170489-17-5
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
COC1=C2C(=CNC2=C(C=C1)OC)C=O
InChI
InChI=1S/C11H11NO3/c1-14-8-3-4-9(15-2)11-10(8)7(6-13)5-12-11/h3-6,12H,1-2H3
InChIKey
UOJNCDLJUQYIBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.79
TPSA
51.32
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
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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