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CAS 205584-66-3 5-Bromo-7-methyl-2,3-dihydro-1H-indole molecular structure lightbox
CAS RN: 205584-66-3

5-Bromo-7-methyl-2,3-dihydro-1H-indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS205584-66-3
  • Purity/Analytical Methods: >99.0%
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205584-66-3 / 5-bromo-7-methyl-2,3-dihydro-1H-indole

Standard CAS: 205584-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205584-66-3
Multi CAS
No
Molecular Formula
C9H10BrN
Molecular Weight
212.090000
Exact Mass
210.999660
SMILES
CC1=CC(=CC2=C1NCC2)Br
InChI
InChI=1S/C9H10BrN/c1-6-4-8(10)5-7-2-3-11-9(6)7/h4-5,11H,2-3H2,1H3
InChIKey
FPXFPTJSPKPIHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.07
TPSA
12.03

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
3
Consensus LogP
2.71
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.08

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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