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CAS 205744-92-9 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethnyl]-1,3,3-trimethyl-3H-indolium 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 205744-92-9

2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethnyl]-1,3,3-trimethyl-3H-indolium 4-methylbenzenesulfonate

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Batchno.20251227 50mg Out of stock Inquiry
  • Product code: starshine_CAS205744-92-9
  • Purity/Analytical Methods: >99.0%
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205744-92-9 / 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonate

Standard CAS: 205744-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205744-92-9
Multi CAS
No
Molecular Formula
C39H43ClN2O3S
Molecular Weight
655.300000
Exact Mass
654.268292
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CCC3)Cl)C)C
InChI
InChI=1S/C32H36ClN2.C7H8O3S/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,14-21H,11-13H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
YFKQZQGXOIXGEE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
189.37
TPSA
63.45

LogP / Solubility

WLOGP
9.06
MLOGP
8.03
XLogP3
9.06
Consensus LogP
8.72
Log S (ESOL)
-9.64
Class (ESOL)
Insoluble
Log S (Ali)
-11.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.92
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)
-0.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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