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 |
164353-61-1 / 1,7-dimethylindole-3-carbaldehyde
Basic Information
CAS
164353-61-1
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
CC1=C2C(=CC=C1)C(=CN2C)C=O
InChI
InChI=1S/C11H11NO/c1-8-4-3-5-10-9(7-13)6-12(2)11(8)10/h3-7H,1-2H3
InChIKey
FWIFXCARKJCTGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.04
TPSA
22
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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