CAS RN: 2111055-45-7
5-(1H-Indol-4-yl)-1H-pyrrole-2-carboxylic acid
- Product code: SSC-100716
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 |
2111055-45-7 / 5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
2111055-45-7
Multi CAS
No
Molecular Formula
C13H10N2O2
Molecular Weight
226.230000
Exact Mass
226.074228
SMILES
C1=CC(=C2C=CNC2=C1)C3=CC=C(N3)C(=O)O
InChI
InChI=1S/C13H10N2O2/c16-13(17)12-5-4-11(15-12)8-2-1-3-10-9(8)6-7-14-10/h1-7,14-15H,(H,16,17)
InChIKey
FHHQROROLLIYIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
3
Molar refractivity
65.04
TPSA
68.88
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
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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