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CAS 101909-42-6 1H-INDOLE-3-CARBOXYLIC ACID,4-CHLORO-,METHYL ESTER molecular structure lightbox
CAS RN: 101909-42-6

1H-INDOLE-3-CARBOXYLIC ACID,4-CHLORO-,METHYL ESTER

  • Product code: SSC-003012
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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: ＞97%
  • 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 101909-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

101909-42-6 / methyl 4-chloro-1H-indole-3-carboxylate

Methyl 4-chloro-1H-indole-3-carboxylate | 4-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER | 1h-indole-3-carboxylic acid,4-chloro-,methyl ester

Standard CAS: 101909-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101909-42-6
Multi CAS
No
Molecular Formula
C10H8ClNO2
Molecular Weight
209.630000
Exact Mass
209.024356
SMILES
COC(=O)C1=CNC2=C1C(=CC=C2)Cl
InChI
InChI=1S/C10H8ClNO2/c1-14-10(13)6-5-12-8-4-2-3-7(11)9(6)8/h2-5,12H,1H3
InChIKey
FCOPGKVFHCXUKH-UHFFFAOYSA-N
Synonyms
Methyl 4-chloro-1H-indole-3-carboxylate 4-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER 1h-indole-3-carboxylic acid,4-chloro-,methyl ester MFCD09841616 1H-Indole-3-carboxylic acid, 4-chloro-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.65
TPSA
42.09

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
3.2
Consensus LogP
2.7
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.15

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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