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CAS 116707-99-4 1,3-Dimethyl-5-methoxy-2,3-dihydro-1H-indole-2-one molecular structure lightbox
CAS RN: 116707-99-4

1,3-Dimethyl-5-methoxy-2,3-dihydro-1H-indole-2-one

  • Product code: SSC-016662
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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 116707-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

116707-99-4 / 5-methoxy-1,3-dimethyl-3H-indol-2-one

5-METHOXY-1,3-DIMETHYL-2-INDOLINONE | DTXSID60433113 | RefChem:303658

Standard CAS: 116707-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116707-99-4
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC1C2=C(C=CC(=C2)OC)N(C1=O)C
InChI
InChI=1S/C11H13NO2/c1-7-9-6-8(14-3)4-5-10(9)12(2)11(7)13/h4-7H,1-3H3
InChIKey
OEFXMHVYDQGQRW-UHFFFAOYSA-N
Synonyms
5-METHOXY-1,3-DIMETHYL-2-INDOLINONE DTXSID60433113 RefChem:303658 DTXCID00383941 5-methoxy-1,3-dimethylindolin-2-one

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.82
TPSA
29.54

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
1.5
Consensus LogP
1.61
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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