CAS RN: 914349-16-9
1-Boc-7-benzyloxy-3-hydroxymethylindole
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS914349-16-9
- Purity/Analytical Methods: >99.0%
914349-16-9 / tert-butyl 3-(hydroxymethyl)-7-phenylmethoxyindole-1-carboxylate
Basic Information
CAS
914349-16-9
Multi CAS
No
Molecular Formula
C21H23NO4
Molecular Weight
353.400000
Exact Mass
353.162708
InChI
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)17-10-7-11-18(19(17)22)25-14-15-8-5-4-6-9-15/h4-12,23H,13-14H2,1-3H3
InChIKey
QMFWWQIBMLWJTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.27
TPSA
60.69
LogP / Solubility
WLOGP
4.5
MLOGP
3.97
XLogP3
3.8
Consensus LogP
4.09
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
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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