[email protected]
CAS 192997-25-4 1-(4-NITRO-BENZYL)-1H-INDOLE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 192997-25-4

1-(4-NITRO-BENZYL)-1H-INDOLE-3-CARBALDEHYDE

  • Product code: SSC-090246
GET A QUOTE
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: 0.25g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 192997-25-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

192997-25-4 / 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde

Standard CAS: 192997-25-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192997-25-4
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)[N+](=O)[O-])C=O
InChI
InChI=1S/C16H12N2O3/c19-11-13-10-17(16-4-2-1-3-15(13)16)9-12-5-7-14(8-6-12)18(20)21/h1-8,10-11H,9H2
InChIKey
JAWFXXLBXDAJAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.52
TPSA
65.14

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
2.9
Consensus LogP
3.11
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us