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CAS 161156-00-9 METHYL 4,6,7-TRIMETHOXYINDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 161156-00-9

METHYL 4,6,7-TRIMETHOXYINDOLE-2-CARBOXYLATE

  • Product code: SSC-068883
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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 161156-00-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

161156-00-9 / methyl 4,6,7-trimethoxy-1H-indole-2-carboxylate

Standard CAS: 161156-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161156-00-9
Multi CAS
No
Molecular Formula
C13H15NO5
Molecular Weight
265.260000
Exact Mass
265.095023
SMILES
COC1=CC(=C(C2=C1C=C(N2)C(=O)OC)OC)OC
InChI
InChI=1S/C13H15NO5/c1-16-9-6-10(17-2)12(18-3)11-7(9)5-8(14-11)13(15)19-4/h5-6,14H,1-4H3
InChIKey
CCWLCFJVPRBLOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.29
TPSA
69.78

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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