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CAS 59050-38-3 2-phenyl-1H-indole-3-carboxylic acid molecular structure lightbox
CAS RN: 59050-38-3

2-phenyl-1H-indole-3-carboxylic acid

  • Product code: SSC-167452
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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 59050-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

59050-38-3 / 2-phenyl-1H-indole-3-carboxylic acid

Standard CAS: 59050-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59050-38-3
Multi CAS
No
Molecular Formula
C15H11NO2
Molecular Weight
237.250000
Exact Mass
237.078979
InChI
InChI=1S/C15H11NO2/c17-15(18)13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,16H,(H,17,18)
InChIKey
HTNDATZONOWSFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
70.69
TPSA
53.09

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.28
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-1.66

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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