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CAS 442910-45-4 1H-Indole-1-carboxylic acid, 7-(broMoMethyl)-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 442910-45-4

1H-Indole-1-carboxylic acid, 7-(broMoMethyl)-, 1,1-diMethylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS442910-45-4
  • Purity/Analytical Methods: >99.0%
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442910-45-4 / tert-butyl 7-(bromomethyl)indole-1-carboxylate

Standard CAS: 442910-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
442910-45-4
Multi CAS
No
Molecular Formula
BC14H16O2Rn
Molecular Weight
310.190000
Exact Mass
309.036440
InChI
InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16/h4-8H,9H2,1-3H3
InChIKey
YVGLGHAMSGVDOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.2
TPSA
31.23

LogP / Solubility

WLOGP
4.32
MLOGP
3.81
XLogP3
3.8
Consensus LogP
3.98
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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