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CAS 3978-16-3 2-[(Dimethylamino)methyl]indole molecular structure lightbox
CAS RN: 3978-16-3

2-[(Dimethylamino)methyl]indole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251231 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS3978-16-3
  • Purity/Analytical Methods: >99.0%
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3978-16-3 / N-ethyl-N-(1H-indol-2-ylmethyl)ethanamine

Standard CAS: 3978-16-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3978-16-3
Multi CAS
Yes
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
InChI
InChI=1S/C13H18N2/c1-3-15(4-2)10-12-9-11-7-5-6-8-13(11)14-12/h5-9,14H,3-4,10H2,1-2H3
InChIKey
AUFKZFKQVUVQDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.92
TPSA
19.03

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-1.82

Drug-likeness / Medicinal Chemistry

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

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