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CAS 101125-34-2 3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOLE-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 101125-34-2

3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOLE-2-CARBALDEHYDE

  • Product code: SSC-001980
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101125-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
1g >97% 3 In Stock Hong Kong Inquiry

101125-34-2 / 3-(4-fluorophenyl)-1-propan-2-ylindole-2-carbaldehyde

1H-Indole-2-carboxaldehyde, 3-(4-fluorophenyl)-1-(1-methylethyl)- | UNII-YV0ZQ7788C | YV0ZQ7788C

Standard CAS: 101125-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101125-34-2
Multi CAS
No
Molecular Formula
C18H16FNO
Molecular Weight
281.300000
Exact Mass
281.121592
SMILES
CC(C)N1C2=CC=CC=C2C(=C1C=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H16FNO/c1-12(2)20-16-6-4-3-5-15(16)18(17(20)11-21)13-7-9-14(19)10-8-13/h3-12H,1-2H3
InChIKey
NPWWALYZZIFFPB-UHFFFAOYSA-N
Synonyms
1H-Indole-2-carboxaldehyde, 3-(4-fluorophenyl)-1-(1-methylethyl)- UNII-YV0ZQ7788C YV0ZQ7788C 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole-2-carbaldehyde DTXSID80143742

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
83.1
TPSA
22

LogP / Solubility

WLOGP
4.84
MLOGP
4.27
XLogP3
4.2
Consensus LogP
4.44
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1

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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