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CAS 3558-17-6 2-METHYL-5-NITRO-1H-INDOLE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 3558-17-6

2-METHYL-5-NITRO-1H-INDOLE-3-CARBALDEHYDE

  • Product code: SSC-142591
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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: ＞97%
  • 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 3558-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

3558-17-6 / 2-methyl-5-nitro-1H-indole-3-carbaldehyde

Standard CAS: 3558-17-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3558-17-6
Multi CAS
Yes
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
InChI
InChI=1S/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3
InChIKey
IKBFYOQMSYXGBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.08
TPSA
76

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.41

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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