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CAS 1239034-70-8 Methyl 4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzoate molecular structure lightbox
CAS RN: 1239034-70-8

Methyl 4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINM900510
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1239034-70-8 / methyl 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate

Standard CAS: 1239034-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239034-70-8
Multi CAS
No
Molecular Formula
C21H22N2O2
Molecular Weight
334.400000
Exact Mass
334.168128
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C21H22N2O2/c1-22-12-11-20-18(14-22)17-5-3-4-6-19(17)23(20)13-15-7-9-16(10-8-15)21(24)25-2/h3-10H,11-14H2,1-2H3
InChIKey
RMAYYLGDIMEEOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
98.86
TPSA
34.47

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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