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CAS 886360-89-0 1-METHYL-2-(4-METHYLPIPERAZINO)-1H-INDOLE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 886360-89-0

1-METHYL-2-(4-METHYLPIPERAZINO)-1H-INDOLE-3-CARBALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS886360-89-0
  • Purity/Analytical Methods: >99.0%
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886360-89-0 / 1-methyl-2-(4-methylpiperazin-1-yl)indole-3-carbaldehyde

Standard CAS: 886360-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886360-89-0
Multi CAS
No
Molecular Formula
C15H19N3O
Molecular Weight
257.330000
Exact Mass
257.152812
SMILES
CN1CCN(CC1)C2=C(C3=CC=CC=C3N2C)C=O
InChI
InChI=1S/C15H19N3O/c1-16-7-9-18(10-8-16)15-13(11-19)12-5-3-4-6-14(12)17(15)2/h3-6,11H,7-10H2,1-2H3
InChIKey
DVQDZVQWEZQMSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
78.02
TPSA
28.48

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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