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CAS 57778-78-6 3-isocyanato-1H-indole molecular structure lightbox
CAS RN: 57778-78-6

3-isocyanato-1H-indole

  • Product code: SSC-165963
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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 57778-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

57778-78-6 / 3-isocyanato-1H-indole

Standard CAS: 57778-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57778-78-6
Multi CAS
No
Molecular Formula
C9H6N2O
Molecular Weight
158.160000
Exact Mass
158.048013
InChI
InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H
InChIKey
MOQVAFASDJTQQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.08
TPSA
45.22

LogP / Solubility

WLOGP
2.14
MLOGP
1.87
XLogP3
3.4
Consensus LogP
2.47
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

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

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