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CAS 256935-98-5 Methyl 7-fluoro-1H-indole-5-carboxylate molecular structure lightbox
CAS RN: 256935-98-5

Methyl 7-fluoro-1H-indole-5-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260311 10mg / 50mg Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS256935-98-5
  • Purity/Analytical Methods: >99.0%
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256935-98-5 / methyl 7-fluoro-1H-indole-5-carboxylate

Standard CAS: 256935-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256935-98-5
Multi CAS
No
Molecular Formula
C10H8FNO2
Molecular Weight
193.170000
Exact Mass
193.053907
SMILES
COC(=O)C1=CC(=C2C(=C1)C=CN2)F
InChI
InChI=1S/C10H8FNO2/c1-14-10(13)7-4-6-2-3-12-9(6)8(11)5-7/h2-5,12H,1H3
InChIKey
VONJGOKZTQSBNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.6
TPSA
42.09

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.41

Drug-likeness / Medicinal Chemistry

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

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