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 |
1788041-64-4 / methyl 5-bromo-2,3-dihydro-1H-indole-6-carboxylate
Basic Information
CAS
1788041-64-4
Multi CAS
No
Molecular Formula
C10H10BrNO2
Molecular Weight
256.100000
Exact Mass
254.989490
SMILES
COC(=O)C1=C(C=C2CCNC2=C1)Br
InChI
InChI=1S/C10H10BrNO2/c1-14-10(13)7-5-9-6(2-3-12-9)4-8(7)11/h4-5,12H,2-3H2,1H3
InChIKey
FLMKDSGWXSOCJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.68
TPSA
38.33
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.5
Consensus LogP
2.22
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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