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CAS 91714-41-9 (4-bromophenyl)(indolin-7-yl)methanone molecular structure lightbox
CAS RN: 91714-41-9

(4-bromophenyl)(indolin-7-yl)methanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260119 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS91714-41-9
  • Purity/Analytical Methods: >99.0%
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91714-41-9 / (4-bromophenyl)-(2,3-dihydro-1H-indol-7-yl)methanone

Standard CAS: 91714-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91714-41-9
Multi CAS
Yes
Molecular Formula
BC15H12ORn
Molecular Weight
302.160000
Exact Mass
301.010230
InChI
InChI=1S/C15H12BrNO/c16-12-6-4-11(5-7-12)15(18)13-3-1-2-10-8-9-17-14(10)13/h1-7,17H,8-9H2
InChIKey
LXJUSQJYSGMLNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.21
TPSA
29.1

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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