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CAS 198480-21-6 1-[4-(2-AZEPAN-1-YL-ETHOXY)-BENZYL]-5-BENZYLOXY-2-(4-BENZYLOXY-PHENYL)-3-METHYL-1H-INDOLE molecular structure lightbox
CAS RN: 198480-21-6

1-[4-(2-AZEPAN-1-YL-ETHOXY)-BENZYL]-5-BENZYLOXY-2-(4-BENZYLOXY-PHENYL)-3-METHYL-1H-INDOLE

  • Product code: SSC-093525
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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: 5g
  • 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 198480-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

198480-21-6 / 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

Standard CAS: 198480-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198480-21-6
Multi CAS
No
Molecular Formula
C44H46N2O3
Molecular Weight
650.800000
Exact Mass
650.350843
SMILES
CC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C44H46N2O3/c1-34-42-30-41(49-33-37-14-8-5-9-15-37)24-25-43(42)46(44(34)38-18-22-40(23-19-38)48-32-36-12-6-4-7-13-36)31-35-16-20-39(21-17-35)47-29-28-45-26-10-2-3-11-27-45/h4-9,12-25,30H,2-3,10-11,26-29,31-33H2,1H3
InChIKey
NXAHBBRIVLXMQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
33
Fraction Csp3
0.27
Rotatable bonds
13
H-bond acceptors
5
Molar refractivity
199.61
TPSA
35.86

LogP / Solubility

WLOGP
10.08
MLOGP
8.92
XLogP3
9.8
Consensus LogP
9.6
Log S (ESOL)
-9.86
Class (ESOL)
Insoluble
Log S (Ali)
-12.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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