CAS RN: 2055840-89-4
methyl 1-(benzenesulfonyl)-3-methyl-1H-indole-2-carboxylate
- Product code: SSC-096794
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 | Shenzhen | Inquiry |
2055840-89-4 / methyl 1-(benzenesulfonyl)-3-methylindole-2-carboxylate
Basic Information
CAS
2055840-89-4
Multi CAS
No
Molecular Formula
C17H15NO4S
Molecular Weight
329.400000
Exact Mass
329.072179
SMILES
CC1=C(N(C2=CC=CC=C12)S(=O)(=O)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C17H15NO4S/c1-12-14-10-6-7-11-15(14)18(16(12)17(19)22-2)23(20,21)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKey
BPTNIHOWFSLUJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
87.04
TPSA
65.37
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
3.8
Consensus LogP
3.13
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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