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CAS 1638771-94-4 2-[1-(benzyloxy)-2-methylpropan-2-yl]-6-fluoro-5-nitro-1H-indole molecular structure lightbox
CAS RN: 1638771-94-4

2-[1-(benzyloxy)-2-methylpropan-2-yl]-6-fluoro-5-nitro-1H-indole

  • Product code: SSC-071468
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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: ≥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 1638771-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1638771-94-4 / 6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)-5-nitro-1H-indole

Standard CAS: 1638771-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638771-94-4
Multi CAS
No
Molecular Formula
C19H19FN2O3
Molecular Weight
342.400000
Exact Mass
342.137971
SMILES
CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2)F)[N+](=O)[O-]
InChI
InChI=1S/C19H19FN2O3/c1-19(2,12-25-11-13-6-4-3-5-7-13)18-9-14-8-17(22(23)24)15(20)10-16(14)21-18/h3-10,21H,11-12H2,1-2H3
InChIKey
QSPIMYRCLPKMBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.04
TPSA
68.16

LogP / Solubility

WLOGP
4.71
MLOGP
4.16
XLogP3
4.5
Consensus LogP
4.46
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
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
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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