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CAS 27018-76-4 1-BENZYLINDOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 27018-76-4

1-BENZYLINDOLE-3-CARBOXYLIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-125590
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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 27018-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

27018-76-4 / 1-benzylindole-3-carboxylic acid

Standard CAS: 27018-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27018-76-4
Multi CAS
No
Molecular Formula
C16H13NO2
Molecular Weight
251.280000
Exact Mass
251.094629
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
InChIKey
LVYDDRHDOKXFMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.44
TPSA
42.23

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

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