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CAS 205369-12-6 (R)-N-Acetyl-5-bromo-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole molecular structure lightbox
CAS RN: 205369-12-6

(R)-N-Acetyl-5-bromo-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS205369-12-6
  • Purity/Analytical Methods: >99.0%
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205369-12-6 / 1-[5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone

Standard CAS: 205369-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205369-12-6
Multi CAS
No
Molecular Formula
C16H19BrN2O
Molecular Weight
335.240000
Exact Mass
334.068080
SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)Br)C[C@H]3CCCN3C
InChI
InChI=1S/C16H19BrN2O/c1-11(20)19-10-12(8-14-4-3-7-18(14)2)15-9-13(17)5-6-16(15)19/h5-6,9-10,14H,3-4,7-8H2,1-2H3/t14-/m1/s1
InChIKey
PIIFSFIOOCHDIK-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
85.29
TPSA
25.24

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.4
Consensus LogP
3.46
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

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

Drug-likeness / Medicinal Chemistry

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

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