CAS RN: 1554072-83-1
5-(methylsulfonyl)-1H-indole-3-carboxylic acid
- Product code: SSC-064685
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1554072-83-1 / 5-methylsulfonyl-1H-indole-3-carboxylic acid
Basic Information
CAS
1554072-83-1
Multi CAS
No
Molecular Formula
C10H9NO4S
Molecular Weight
239.250000
Exact Mass
239.025229
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)NC=C2C(=O)O
InChI
InChI=1S/C10H9NO4S/c1-16(14,15)6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
AFEUOABSCCVYMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.37
TPSA
87.23
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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