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CAS 63263-88-7 1-Benzylindole-5-carboxaldehyde molecular structure lightbox
CAS RN: 63263-88-7

1-Benzylindole-5-carboxaldehyde

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250324 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS63263-88-7
  • Purity/Analytical Methods: >99.0%
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63263-88-7 / 1-benzylindole-5-carbaldehyde

Standard CAS: 63263-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63263-88-7
Multi CAS
No
Molecular Formula
C16H13NO
Molecular Weight
235.280000
Exact Mass
235.099714
InChI
InChI=1S/C16H13NO/c18-12-14-6-7-16-15(10-14)8-9-17(16)11-13-4-2-1-3-5-13/h1-10,12H,11H2
InChIKey
UGAFQBZJAVJZOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
72.87
TPSA
22

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.1
Consensus LogP
3.23
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

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

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