CAS RN: 190972-87-3
5,6,7-TRIMETHOXY-1-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
- Product code: SSC-089514
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 |
190972-87-3 / 5,6,7-trimethoxy-1-methylindole-2-carboxylic acid
Basic Information
CAS
190972-87-3
Multi CAS
No
Molecular Formula
C13H15NO5
Molecular Weight
265.260000
Exact Mass
265.095023
SMILES
CN1C(=CC2=CC(=C(C(=C21)OC)OC)OC)C(=O)O
InChI
InChI=1S/C13H15NO5/c1-14-8(13(15)16)5-7-6-9(17-2)11(18-3)12(19-4)10(7)14/h5-6H,1-4H3,(H,15,16)
InChIKey
RJCPLLGBXJTSSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.53
TPSA
69.92
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.8
Consensus LogP
1.79
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.99
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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