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CAS 2091135-02-1 1H-Indole, 3-bromo-1-[(4-methylphenyl)sulfonyl]-7-nitro- molecular structure lightbox
CAS RN: 2091135-02-1

1H-Indole, 3-bromo-1-[(4-methylphenyl)sulfonyl]-7-nitro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 100mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2091135-02-1
  • Purity/Analytical Methods: >99.0%
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2091135-02-1 / 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole

Standard CAS: 2091135-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091135-02-1
Multi CAS
No
Molecular Formula
C15H11BrN2O4S
Molecular Weight
395.200000
Exact Mass
393.962290
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C(=CC=C3)[N+](=O)[O-])Br
InChI
InChI=1S/C15H11BrN2O4S/c1-10-5-7-11(8-6-10)23(21,22)17-9-13(16)12-3-2-4-14(15(12)17)18(19)20/h2-9H,1H3
InChIKey
OZSZCZAKXSPRBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
90.06
TPSA
82.21

LogP / Solubility

WLOGP
3.86
MLOGP
3.42
XLogP3
4.1
Consensus LogP
3.79
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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