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CAS 1126602-44-5 ETHYL 2-AMINO-4-CHLORO-1H-INDOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 1126602-44-5

ETHYL 2-AMINO-4-CHLORO-1H-INDOLE-3-CARBOXYLATE

  • Product code: SSC-012993
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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 1126602-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1126602-44-5 / ethyl 2-amino-4-chloro-1H-indole-3-carboxylate

ETHYL 2-AMINO-4-CHLORO-1H-INDOLE-3-CARBOXYLATE | Ethyl-2-amino-4-chloro-1H-indole-3-carboxylate | SCHEMBL1366500

Standard CAS: 1126602-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126602-44-5
Multi CAS
No
Molecular Formula
C11H11ClN2O2
Molecular Weight
238.670000
Exact Mass
238.050905
SMILES
CCOC(=O)C1=C(NC2=C1C(=CC=C2)Cl)N
InChI
InChI=1S/C11H11ClN2O2/c1-2-16-11(15)9-8-6(12)4-3-5-7(8)14-10(9)13/h3-5,14H,2,13H2,1H3
InChIKey
XWXPPYLRQKXNGM-UHFFFAOYSA-N
Synonyms
ETHYL 2-AMINO-4-CHLORO-1H-INDOLE-3-CARBOXYLATE Ethyl-2-amino-4-chloro-1H-indole-3-carboxylate SCHEMBL1366500 DTXSID70668217 XWXPPYLRQKXNGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.68
TPSA
68.11

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
3.1
Consensus LogP
2.65
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.34

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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