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CAS 101601-00-7 2-[5-(Benzyloxy)-1H-indol-3-yl]-2-oxoacetic acid molecular structure lightbox
CAS RN: 101601-00-7

2-[5-(Benzyloxy)-1H-indol-3-yl]-2-oxoacetic acid

  • Product code: SSC-002433
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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: 5g
  • 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 101601-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

101601-00-7 / 2-oxo-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

5-Benzyloxyindole 3-Glyoxylic Acid | 2-oxo-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid | MFCD11215448

Standard CAS: 101601-00-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101601-00-7
Multi CAS
Yes
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C(=O)C(=O)O
InChI
InChI=1S/C17H13NO4/c19-16(17(20)21)14-9-18-15-7-6-12(8-13(14)15)22-10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H,20,21)
InChIKey
OLSKVXZVSAPWRO-UHFFFAOYSA-N
Synonyms
5-Benzyloxyindole 3-Glyoxylic Acid 2-oxo-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid MFCD11215448 2-[5-(Benzyloxy)-3-indolyl]-2-oxoacetic Acid 2-[5-(BENZYLOXY)-1H-INDOL-3-YL]-2-OXOACETIC ACID

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.04
TPSA
79.39

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

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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