CAS RN: 171817-95-1
2-(1H-Indole-3-carboxaMido)benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS171817-95-1
- Purity/Analytical Methods: >99.0%
171817-95-1 / 2-(1H-indole-3-carbonylamino)benzoic acid
Basic Information
CAS
171817-95-1
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C16H12N2O3/c19-15(12-9-17-13-7-3-1-5-10(12)13)18-14-8-4-2-6-11(14)16(20)21/h1-9,17H,(H,18,19)(H,20,21)
InChIKey
DRWUBVFXVNQIND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
79.65
TPSA
82.19
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
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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