![CAS 171734-89-7 1-benzyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171734-89-7.gif)
CAS RN: 171734-89-7
1-benzyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250824 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS171734-89-7
- Purity/Analytical Methods: >99.0%
171734-89-7 / 1-benzylpyrrolo[2,3-b]pyridine-3-carbaldehyde
Basic Information
CAS
171734-89-7
Multi CAS
No
Molecular Formula
C15H12N2O
Molecular Weight
236.270000
Exact Mass
236.094963
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2N=CC=C3)C=O
InChI
InChI=1S/C15H12N2O/c18-11-13-10-17(9-12-5-2-1-3-6-12)15-14(13)7-4-8-16-15/h1-8,10-11H,9H2
InChIKey
NDDGBIJCCYTIJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
70.66
TPSA
34.89
LogP / Solubility
WLOGP
2.9
MLOGP
2.55
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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