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CAS 1202766-19-5 6-bromo-4-methoxy-1H-indole-3-carbaldehyde molecular structure lightbox
CAS RN: 1202766-19-5

6-bromo-4-methoxy-1H-indole-3-carbaldehyde

  • Product code: SSC-021128
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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: 0.25g
  • 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 1202766-19-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

1202766-19-5 / 6-bromo-4-methoxy-1H-indole-3-carbaldehyde

6-bromo-4-methoxy-1H-indole-3-carbaldehyde | MFCD16610101 | SCHEMBL1612856

Standard CAS: 1202766-19-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1202766-19-5
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC1=CC(=CC2=C1C(=CN2)C=O)Br
InChI
InChI=1S/C10H8BrNO2/c1-14-9-3-7(11)2-8-10(9)6(5-13)4-12-8/h2-5,12H,1H3
InChIKey
IFMRFSNEGLWMFZ-UHFFFAOYSA-N
Synonyms
6-bromo-4-methoxy-1H-indole-3-carbaldehyde MFCD16610101 SCHEMBL1612856 SCHEMBL29953515 IFMRFSNEGLWMFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.94
TPSA
42.09

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
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)
-2.32

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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