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CAS 1000340-48-6 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-formyl- molecular structure lightbox
CAS RN: 1000340-48-6

1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-formyl-

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  • Product code: starshine_CAS1000340-48-6
  • Purity/Analytical Methods: >99.0%
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1000340-48-6 / 3-formyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

3-FORMYL-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBONITRILE | 1000340-48-6 | 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-formyl-

Standard CAS: 1000340-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000340-48-6
Multi CAS
Yes
Molecular Formula
C9H5N3O
Molecular Weight
171.160000
Exact Mass
171.043262
SMILES
C1=CN=C2C(=C1C#N)C(=CN2)C=O
InChI
InChI=1S/C9H5N3O/c10-3-6-1-2-11-9-8(6)7(5-13)4-12-9/h1-2,4-5H,(H,11,12)
InChIKey
VNBJUECAQIIQLQ-UHFFFAOYSA-N
Synonyms
3-FORMYL-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBONITRILE 1000340-48-6 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-formyl- SCHEMBL29952338 DTXSID50646896

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.2
TPSA
69.54

LogP / Solubility

WLOGP
1.25
MLOGP
1.09
XLogP3
0.5
Consensus LogP
0.95
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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