CAS RN: 173844-39-8
5-BENZYLOXY-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-076312
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 |
173844-39-8 / methyl 5-phenylmethoxy-1H-indole-3-carboxylate
Basic Information
CAS
173844-39-8
Multi CAS
No
Molecular Formula
C17H15NO3
Molecular Weight
281.300000
Exact Mass
281.105193
SMILES
COC(=O)C1=CNC2=C1C=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C17H15NO3/c1-20-17(19)15-10-18-16-8-7-13(9-14(15)16)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
InChIKey
IASVXJHDAWPZFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.41
TPSA
51.32
LogP / Solubility
WLOGP
3.53
MLOGP
3.12
XLogP3
4
Consensus LogP
3.55
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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