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CAS 103781-89-1 METHYL 6-BENZYLOXYINDOLE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 103781-89-1

METHYL 6-BENZYLOXYINDOLE-2-CARBOXYLATE

  • Product code: SSC-005395
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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: ＞97%
  • 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 103781-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

103781-89-1 / methyl 6-phenylmethoxy-1H-indole-2-carboxylate

methyl 6-(benzyloxy)-1H-indole-2-carboxylate | DTXSID90405823 | RefChem:356223

Standard CAS: 103781-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103781-89-1
Multi CAS
No
Molecular Formula
C17H15NO3
Molecular Weight
281.300000
Exact Mass
281.105193
SMILES
COC(=O)C1=CC2=C(N1)C=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C17H15NO3/c1-20-17(19)16-9-13-7-8-14(10-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
InChIKey
GSULHLQFRMLEEO-UHFFFAOYSA-N
Synonyms
methyl 6-(benzyloxy)-1H-indole-2-carboxylate DTXSID90405823 RefChem:356223 DTXCID00356675 METHYL 6-BENZYLOXYINDOLE-2-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.41
TPSA
51.32

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
3.9
Consensus LogP
3.52
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly 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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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