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CAS 208464-41-9 (S)-5-broMo-3-((1-Methylpyrrolidin-2-yl)Methyl)-1H-indole molecular structure lightbox
CAS RN: 208464-41-9

(S)-5-broMo-3-((1-Methylpyrrolidin-2-yl)Methyl)-1H-indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS208464-41-9
  • Purity/Analytical Methods: >99.0%
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208464-41-9 / 5-bromo-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

Standard CAS: 208464-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208464-41-9
Multi CAS
No
Molecular Formula
C14H17BrN2
Molecular Weight
293.200000
Exact Mass
292.057510
SMILES
CN1CCC[C@H]1CC2=CNC3=C2C=C(C=C3)Br
InChI
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m0/s1
InChIKey
JCXOJXALBTZEFE-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
75.35
TPSA
19.03

LogP / Solubility

WLOGP
3.57
MLOGP
3.15
XLogP3
3.6
Consensus LogP
3.44
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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