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CAS 405873-05-4 (3R)-(-)-3-(1-Methyl-1H-indol-3-yl)butyraldehyde molecular structure lightbox
CAS RN: 405873-05-4

(3R)-(-)-3-(1-Methyl-1H-indol-3-yl)butyraldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 1g Out of stock 8-10 business days Inquiry
  • Product code: LINR921117
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405873-05-4 / (3R)-3-(1-methylindol-3-yl)butanal

Standard CAS: 405873-05-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
405873-05-4
Multi CAS
Yes
Molecular Formula
C13H15NO
Molecular Weight
201.260000
Exact Mass
201.115364
InChI
InChI=1S/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m1/s1
InChIKey
OQWWHYBHQFZHLP-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
62.02
TPSA
22

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2
Consensus LogP
2.47
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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