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CAS 731810-57-4 METHYL 6-N-BOC-AMINO-3-FORMYL-1H-INDOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 731810-57-4

METHYL 6-N-BOC-AMINO-3-FORMYL-1H-INDOLE-4-CARBOXYLATE

  • Product code: SSC-182640
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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 731810-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

731810-57-4 / methyl 3-formyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indole-4-carboxylate

Standard CAS: 731810-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731810-57-4
Multi CAS
No
Molecular Formula
C16H18N2O5
Molecular Weight
318.320000
Exact Mass
318.121572
InChI
InChI=1S/C16H18N2O5/c1-16(2,3)23-15(21)18-10-5-11(14(20)22-4)13-9(8-19)7-17-12(13)6-10/h5-8,17H,1-4H3,(H,18,21)
InChIKey
RJOLGXRDBFYRMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.88
TPSA
97.49

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
1.9
Consensus LogP
2.59
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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
2.5

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