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CAS 1093759-51-3 1-Benzyl-3-iodo-7-azaindole molecular structure lightbox
CAS RN: 1093759-51-3

1-Benzyl-3-iodo-7-azaindole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1093759-51-3
  • Purity/Analytical Methods: >99.0%
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1093759-51-3 / 1-benzyl-3-iodopyrrolo[2,3-b]pyridine

1-benzyl-3-Iodo-7-azaindole | 1-Benzyl-3-iodo-1H-pyrrolo[2,3-b]pyridine | 1-benzyl-3-iodopyrrolo[2,3-b]pyridine

Standard CAS: 1093759-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093759-51-3
Multi CAS
No
Molecular Formula
C14H11IN2
Molecular Weight
334.150000
Exact Mass
333.996700
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2N=CC=C3)I
InChI
InChI=1S/C14H11IN2/c15-13-10-17(9-11-5-2-1-3-6-11)14-12(13)7-4-8-16-14/h1-8,10H,9H2
InChIKey
KJXCQDCJEMOYCK-UHFFFAOYSA-N
Synonyms
1-benzyl-3-Iodo-7-azaindole 1-Benzyl-3-iodo-1H-pyrrolo[2,3-b]pyridine 1-benzyl-3-iodopyrrolo[2,3-b]pyridine MFCD09834873 1-benzyl-3-iodo-pyrrolo[2,3-b]pyridine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
77.99
TPSA
17.82

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
3.5
Consensus LogP
3.48
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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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