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CAS 156997-99-8 N-[2-(2-BROMO-1H-INDOL-3-YL)ETHYL]ACETAMIDE molecular structure lightbox
CAS RN: 156997-99-8

N-[2-(2-BROMO-1H-INDOL-3-YL)ETHYL]ACETAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS156997-99-8
  • Purity/Analytical Methods: >99.0%
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156997-99-8 / N-[2-(2-bromo-1H-indol-3-yl)ethyl]acetamide

Standard CAS: 156997-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156997-99-8
Multi CAS
No
Molecular Formula
C12H13BrN2O
Molecular Weight
281.150000
Exact Mass
280.021130
SMILES
CC(=O)NCCC1=C(NC2=CC=CC=C21)Br
InChI
InChI=1S/C12H13BrN2O/c1-8(16)14-7-6-10-9-4-2-3-5-11(9)15-12(10)13/h2-5,15H,6-7H2,1H3,(H,14,16)
InChIKey
VWROPIZBUMLVHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
68.39
TPSA
44.89

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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