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CAS 100821-50-9 1H-INDOLE-3-CARBOXYLIC ACID, 6-CHLORO-,ETHYL ESTER molecular structure lightbox
CAS RN: 100821-50-9

1H-INDOLE-3-CARBOXYLIC ACID, 6-CHLORO-,ETHYL ESTER

  • Product code: SSC-001553
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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 100821-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

100821-50-9 / ethyl 6-chloro-1H-indole-3-carboxylate

Ethyl 6-chloro-1H-indole-3-carboxylate | DTXSID60547406 | RefChem:344530

Standard CAS: 100821-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100821-50-9
Multi CAS
No
Molecular Formula
C11H10ClNO2
Molecular Weight
223.650000
Exact Mass
223.040006
SMILES
CCOC(=O)C1=CNC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C11H10ClNO2/c1-2-15-11(14)9-6-13-10-5-7(12)3-4-8(9)10/h3-6,13H,2H2,1H3
InChIKey
RZLGWHAWFSRKRB-UHFFFAOYSA-N
Synonyms
Ethyl 6-chloro-1H-indole-3-carboxylate DTXSID60547406 RefChem:344530 DTXCID50498190 1H-Indole-3-carboxylic acid, 6-chloro-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.27
TPSA
42.09

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
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)
-1.96

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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