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CAS 1186405-05-9 5-Nitro-6-(trifluoromethyl)-1H-indole molecular structure lightbox
CAS RN: 1186405-05-9

5-Nitro-6-(trifluoromethyl)-1H-indole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1186405-05-9
  • Purity/Analytical Methods: >99.0%
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1186405-05-9 / 5-nitro-6-(trifluoromethyl)-1H-indole

5-nitro-6-(trifluoromethyl)-1H-indole | MFCD12827792 | SCHEMBL20274090

Standard CAS: 1186405-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186405-05-9
Multi CAS
No
Molecular Formula
C9H5F3N2O2
Molecular Weight
230.140000
Exact Mass
230.030312
SMILES
C1=CNC2=CC(=C(C=C21)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14(15)16/h1-4,13H
InChIKey
RPVSQSQWFUXBNX-UHFFFAOYSA-N
Synonyms
5-nitro-6-(trifluoromethyl)-1H-indole MFCD12827792 SCHEMBL20274090 RPVSQSQWFUXBNX-UHFFFAOYSA-N 5-nitro-6-(trifluoromethyl)indole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.96
TPSA
58.93

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.87
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.93

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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