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CAS 1228552-55-3 tert-butyl (2-(5-methyl-1H-indol-3-yl)ethyl)carbamate molecular structure lightbox
CAS RN: 1228552-55-3

tert-butyl (2-(5-methyl-1H-indol-3-yl)ethyl)carbamate

  • Product code: SSC-026415
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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: 0.05g, 0.1g, 0.25g, 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 1228552-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1228552-55-3 / tert-butyl N-[2-(5-methyl-1H-indol-3-yl)ethyl]carbamate

Standard CAS: 1228552-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228552-55-3
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
CC1=CC2=C(C=C1)NC=C2CCNC(=O)OC(C)(C)C
InChI
InChI=1S/C16H22N2O2/c1-11-5-6-14-13(9-11)12(10-18-14)7-8-17-15(19)20-16(2,3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
InChIKey
RHZSMRDQSXBYML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.98
TPSA
54.12

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

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

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