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CAS 100445-46-3 4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 100445-46-3

4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid methyl ester

  • Product code: SSC-001017
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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 100445-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

100445-46-3 / methyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate

Methyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate | MFCD21337186 | Cyclohepta[b]pyrrole-2-carboxylic acid, 1,4,5,6,7,8-hexahydro-, methylester

Standard CAS: 100445-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100445-46-3
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
COC(=O)C1=CC2=C(N1)CCCCC2
InChI
InChI=1S/C11H15NO2/c1-14-11(13)10-7-8-5-3-2-4-6-9(8)12-10/h7,12H,2-6H2,1H3
InChIKey
XGBQRFPIRYAMJD-UHFFFAOYSA-N
Synonyms
Methyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate MFCD21337186 Cyclohepta[b]pyrrole-2-carboxylic acid, 1,4,5,6,7,8-hexahydro-, methylester Methyl1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate DTXSID401177232

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.39
TPSA
42.09

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
2.7
Consensus LogP
2.2
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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