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CAS 1052181-84-6 α,β-Dioxo-N-N-diMethyltryptaMine 5-Carboxylic Acid Methyl Ester molecular structure lightbox
CAS RN: 1052181-84-6

α,β-Dioxo-N-N-diMethyltryptaMine 5-Carboxylic Acid Methyl Ester

  • Product code: SSC-006934
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1052181-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1052181-84-6 / methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate

Methyl 3-(2-(dimethylamino)-2-oxoacetyl)-1H-indole-5-carboxylate | MFCD30186648 | methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate

Standard CAS: 1052181-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052181-84-6
Multi CAS
No
Molecular Formula
C14H14N2O4
Molecular Weight
274.270000
Exact Mass
274.095357
SMILES
CN(C)C(=O)C(=O)C1=CNC2=C1C=C(C=C2)C(=O)OC
InChI
InChI=1S/C14H14N2O4/c1-16(2)13(18)12(17)10-7-15-11-5-4-8(6-9(10)11)14(19)20-3/h4-7,15H,1-3H3
InChIKey
ICSYZDCSQKBSGR-UHFFFAOYSA-N
Synonyms
Methyl 3-(2-(dimethylamino)-2-oxoacetyl)-1H-indole-5-carboxylate MFCD30186648 methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate alpha,beta-Dioxo-N-N-diMethyltryptaMine 5-Carboxylic Acid Methyl Ester SY126331

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.66
TPSA
79.47

LogP / Solubility

WLOGP
1.23
MLOGP
1.09
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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