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CAS 1211596-82-5 4-bromo-1H-indole-7-carboxamide molecular structure lightbox
CAS RN: 1211596-82-5

4-bromo-1H-indole-7-carboxamide

  • Product code: SSC-022921
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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 1211596-82-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211596-82-5 / 4-bromo-1H-indole-7-carboxamide

4-BROMO-1H-INDOLE-7-CARBOXAMIDE | MFCD12547331 | 4-Bromoindole-7-carboxamide

Standard CAS: 1211596-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211596-82-5
Multi CAS
No
Molecular Formula
C9H7BrN2O
Molecular Weight
239.070000
Exact Mass
237.974180
SMILES
C1=CC(=C2C=CNC2=C1C(=O)N)Br
InChI
InChI=1S/C9H7BrN2O/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8/h1-4,12H,(H2,11,13)
InChIKey
SRGYDNIXPOHONC-UHFFFAOYSA-N
Synonyms
4-BROMO-1H-INDOLE-7-CARBOXAMIDE MFCD12547331 4-Bromoindole-7-carboxamide SCHEMBL9984063 DTXSID90677821

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.52
TPSA
58.88

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.74

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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