CAS RN: 192189-10-9
3-IODO-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-089944
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
192189-10-9 / tert-butyl 3-iodo-5-methoxyindole-1-carboxylate
Basic Information
CAS
192189-10-9
Multi CAS
No
Molecular Formula
C14H16INO3
Molecular Weight
373.190000
Exact Mass
373.017490
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OC)I
InChI
InChI=1S/C14H16INO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
InChIKey
RWYNBDBUFOORRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
82.84
TPSA
40.46
LogP / Solubility
WLOGP
4.04
MLOGP
3.57
XLogP3
3.9
Consensus LogP
3.84
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
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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