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CAS 864445-60-3 2-(2-BroMophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone molecular structure lightbox
CAS RN: 864445-60-3

2-(2-BroMophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS864445-60-3
  • Purity/Analytical Methods: >99.0%
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864445-60-3 / 2-(2-bromophenyl)-1-(1-pentylindol-3-yl)ethanone

Standard CAS: 864445-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864445-60-3
Multi CAS
No
Molecular Formula
BC21H22ORn
Molecular Weight
384.300000
Exact Mass
383.088480
InChI
InChI=1S/C21H22BrNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
InChIKey
CGQRVOHECAULLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
103.64
TPSA
22

LogP / Solubility

WLOGP
6.02
MLOGP
5.32
XLogP3
5.7
Consensus LogP
5.68
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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