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CAS 432001-45-1 (3-FORMYL-2-METHYL-INDOL-1-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 432001-45-1

(3-FORMYL-2-METHYL-INDOL-1-YL)-ACETIC ACID

  • Product code: SSC-151514
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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 432001-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

432001-45-1 / 2-(3-formyl-2-methylindol-1-yl)acetic acid

Standard CAS: 432001-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
432001-45-1
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
InChI
InChI=1S/C12H11NO3/c1-8-10(7-14)9-4-2-3-5-11(9)13(8)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
SPDRKMLFDFIREG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.7
TPSA
59.3

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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