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CAS 1000342-72-2 3-BROMO-4-METHYL-5-AZAINDOLE molecular structure lightbox
CAS RN: 1000342-72-2

3-BROMO-4-METHYL-5-AZAINDOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000342-72-2
  • Purity/Analytical Methods: >99.0%
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1000342-72-2 / 3-bromo-4-methyl-1H-pyrrolo[3,2-c]pyridine

1000342-72-2 | 3-Bromo-4-methyl-1H-pyrrolo[3,2-c]pyridine | 3-Bromo-4-methyl-5-azaindole

Standard CAS: 1000342-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000342-72-2
Multi CAS
No
Molecular Formula
C8H7BrN2
Molecular Weight
211.060000
Exact Mass
209.979260
SMILES
CC1=NC=CC2=C1C(=CN2)Br
InChI
InChI=1S/C8H7BrN2/c1-5-8-6(9)4-11-7(8)2-3-10-5/h2-4,11H,1H3
InChIKey
UBMRHTWKYONRMN-UHFFFAOYSA-N
Synonyms
1000342-72-2 3-Bromo-4-methyl-1H-pyrrolo[3,2-c]pyridine 3-Bromo-4-methyl-5-azaindole 1H-PYRROLO[3,2-C]PYRIDINE, 3-BROMO-4-METHYL- MFCD09749964

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.53
TPSA
28.68

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.14

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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