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CAS 1094718-97-4 1-(6-methyl-1H-indol-3-yl)ethanone molecular structure lightbox
CAS RN: 1094718-97-4

1-(6-methyl-1H-indol-3-yl)ethanone

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-010862
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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: 5g
  • 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 1094718-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1094718-97-4 / 1-(6-methyl-1H-indol-3-yl)ethanone

1-(6-methyl-1H-indol-3-yl)ethanone | 1-(6-Methyl-1H-indol-3-yl)ethan-1-one | MFCD11212209

Standard CAS: 1094718-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094718-97-4
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
CC1=CC2=C(C=C1)C(=CN2)C(=O)C
InChI
InChI=1S/C11H11NO/c1-7-3-4-9-10(8(2)13)6-12-11(9)5-7/h3-6,12H,1-2H3
InChIKey
IFTSIDSUDOEALA-UHFFFAOYSA-N
Synonyms
1-(6-methyl-1H-indol-3-yl)ethanone 1-(6-Methyl-1H-indol-3-yl)ethan-1-one MFCD11212209 3-Acetyl-6-methylindole SCHEMBL17032685

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.04
TPSA
32.86

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

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

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