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CAS 55970-06-4 3H-BENZO[E]INDOLE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 55970-06-4

3H-BENZO[E]INDOLE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-163907
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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 55970-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

55970-06-4 / methyl 3H-benzo[e]indole-2-carboxylate

Standard CAS: 55970-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55970-06-4
Multi CAS
Yes
Molecular Formula
C14H11NO2
Molecular Weight
225.240000
Exact Mass
225.078979
InChI
InChI=1S/C14H11NO2/c1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13/h2-8,15H,1H3
InChIKey
UGJMOZWQIMQPKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.14
TPSA
42.09

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.7
Consensus LogP
3.18
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.89

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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