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CAS 101832-10-4 2,2,2-Trifluoro-1-(5-nitro-3-indolyl)ethanone molecular structure lightbox
CAS RN: 101832-10-4

2,2,2-Trifluoro-1-(5-nitro-3-indolyl)ethanone

  • Product code: SSC-002861
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101832-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
10g ≥95% 2 In Stock Shenzhen Inquiry

101832-10-4 / 2,2,2-trifluoro-1-(5-nitro-1H-indol-3-yl)ethanone

INDOLE, 5-NITRO-3-(TRIFLUOROACETYL)- | 5-Nitro-3-trifluoroacetyl indole | DTXSID80144239

Standard CAS: 101832-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101832-10-4
Multi CAS
No
Molecular Formula
C10H5F3N2O3
Molecular Weight
258.150000
Exact Mass
258.025227
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C(=O)C(F)(F)F
InChI
InChI=1S/C10H5F3N2O3/c11-10(12,13)9(16)7-4-14-8-2-1-5(15(17)18)3-6(7)8/h1-4,14H
InChIKey
PUZBKXUISZMSFP-UHFFFAOYSA-N
Synonyms
INDOLE, 5-NITRO-3-(TRIFLUOROACETYL)- 5-Nitro-3-trifluoroacetyl indole DTXSID80144239 RefChem:349285 DTXCID1066730

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.34
TPSA
76

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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