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CAS 1182349-06-9 1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone molecular structure lightbox
CAS RN: 1182349-06-9

1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone

  • Product code: SSC-018043
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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: 1g
  • 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 1182349-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1182349-06-9 / 1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone

1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone | 1-(4-Bromo-3-indolyl)-2,2,2-trichloroethanone | MFCD09836027

Standard CAS: 1182349-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1182349-06-9
Multi CAS
No
Molecular Formula
C10H5BrCl3NO
Molecular Weight
341.400000
Exact Mass
338.862010
SMILES
C1=CC2=C(C(=C1)Br)C(=CN2)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H5BrCl3NO/c11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14/h1-4,15H
InChIKey
PRSVXXZKFFNSQA-UHFFFAOYSA-N
Synonyms
1-(4-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone 1-(4-Bromo-3-indolyl)-2,2,2-trichloroethanone MFCD09836027 SY342383 1-(4-Bromo-1H-indol-3-yl)-2,2,2-trichloroethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.62
TPSA
32.86

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.3
Consensus LogP
4.25
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62

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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