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CAS 138653-55-1 7-METHYL-3-PHENYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 138653-55-1

7-METHYL-3-PHENYL-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-048636
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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 138653-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

138653-55-1 / ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate

Standard CAS: 138653-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138653-55-1
Multi CAS
No
Molecular Formula
C18H17NO2
Molecular Weight
279.300000
Exact Mass
279.125929
SMILES
CCOC(=O)C1=C(C2=CC=CC(=C2N1)C)C3=CC=CC=C3
InChI
InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(13-9-5-4-6-10-13)14-11-7-8-12(2)16(14)19-17/h4-11,19H,3H2,1-2H3
InChIKey
WNHVTEWLKANJGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
84.43
TPSA
42.09

LogP / Solubility

WLOGP
4.32
MLOGP
3.81
XLogP3
4.6
Consensus LogP
4.24
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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