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CAS 1186404-58-9 3-Bromo-5-chloro-6-(trifluoromethyl)-1H-indole molecular structure lightbox
CAS RN: 1186404-58-9

3-Bromo-5-chloro-6-(trifluoromethyl)-1H-indole

  • Product code: SSC-018521
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1186404-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1186404-58-9 / 3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole

3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole | MFCD12827786 | DTXSID601247946

Standard CAS: 1186404-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186404-58-9
Multi CAS
No
Molecular Formula
C9H4BrClF3N
Molecular Weight
298.480000
Exact Mass
296.916770
SMILES
C1=C2C(=CC(=C1Cl)C(F)(F)F)NC=C2Br
InChI
InChI=1S/C9H4BrClF3N/c10-6-3-15-8-2-5(9(12,13)14)7(11)1-4(6)8/h1-3,15H
InChIKey
WHKBHMBUQBSAGB-UHFFFAOYSA-N
Synonyms
3-bromo-5-chloro-6-(trifluoromethyl)-1H-indole MFCD12827786 DTXSID601247946 AKOS005072942 GD-0025

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.01
TPSA
15.79

LogP / Solubility

WLOGP
4.6
MLOGP
4.06
XLogP3
4.3
Consensus LogP
4.32
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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
No
Log Kp (skin permeation)
-1.27

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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