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CAS 118757-11-2 5-BROMO-1-(PHENYLSULFONYL)-1H-INDOLE molecular structure lightbox
CAS RN: 118757-11-2

5-BROMO-1-(PHENYLSULFONYL)-1H-INDOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS118757-11-2
  • Purity/Analytical Methods: >99.0%
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118757-11-2 / 1-(benzenesulfonyl)-5-bromoindole

1-(Benzenesulfonyl)-5-bromo-1H-indole | DTXSID30379892 | RefChem:226087

Standard CAS: 118757-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118757-11-2
Multi CAS
No
Molecular Formula
C14H10BrNO2S
Molecular Weight
336.210000
Exact Mass
334.961560
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=C3)Br
InChI
InChI=1S/C14H10BrNO2S/c15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13/h1-10H
InChIKey
XUKSXJWRFMTAPZ-UHFFFAOYSA-N
Synonyms
1-(Benzenesulfonyl)-5-bromo-1H-indole DTXSID30379892 RefChem:226087 DTXCID80330918 5-Bromo-1-(phenylsulfonyl)-1H-indole

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.66
TPSA
39.07

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.9
Consensus LogP
3.59
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

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

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