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CAS 1067658-29-0 Methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 1067658-29-0

Methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate

  • Product code: SSC-008289
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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 1067658-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1067658-29-0 / methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate

methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate | MFCD12964182 | methyl6-chloro-5-fluoro-1H-indole-2-carboxylate

Standard CAS: 1067658-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1067658-29-0
Multi CAS
No
Molecular Formula
C10H7ClFNO2
Molecular Weight
227.620000
Exact Mass
227.014934
SMILES
COC(=O)C1=CC2=CC(=C(C=C2N1)Cl)F
InChI
InChI=1S/C10H7ClFNO2/c1-15-10(14)9-3-5-2-7(12)6(11)4-8(5)13-9/h2-4,13H,1H3
InChIKey
XDQKXGXEXMQZGB-UHFFFAOYSA-N
Synonyms
methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate MFCD12964182 methyl6-chloro-5-fluoro-1H-indole-2-carboxylate SCHEMBL1307049 SCHEMBL30310681

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.61
TPSA
42.09

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
3
Consensus LogP
2.72
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.16

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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