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CAS 146384-54-5 1-[(4-Methylphenyl)sulfonyl]-1H-indole-2-carbaldehyde molecular structure lightbox
CAS RN: 146384-54-5

1-[(4-Methylphenyl)sulfonyl]-1H-indole-2-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS146384-54-5
  • Purity/Analytical Methods: >99.0%
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146384-54-5 / 1-(4-methylphenyl)sulfonylindole-2-carbaldehyde

Standard CAS: 146384-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146384-54-5
Multi CAS
No
Molecular Formula
C16H13NO3S
Molecular Weight
299.300000
Exact Mass
299.061614
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2C=O
InChI
InChI=1S/C16H13NO3S/c1-12-6-8-15(9-7-12)21(19,20)17-14(11-18)10-13-4-2-3-5-16(13)17/h2-11H,1H3
InChIKey
HLEBZLRXCJWYNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.09
TPSA
56.14

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.4
Consensus LogP
3.02
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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