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CAS 1015082-04-8 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1015082-04-8

2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid methyl ester

  • Product code: SSC-002341
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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 1015082-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1015082-04-8 / methyl 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate

methyl 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate | methyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylate | MFCD09971544

Standard CAS: 1015082-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1015082-04-8
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
COC(=O)C1=CC2=C(C=C1)NC3=C2CNCC3
InChI
InChI=1S/C13H14N2O2/c1-17-13(16)8-2-3-11-9(6-8)10-7-14-5-4-12(10)15-11/h2-3,6,14-15H,4-5,7H2,1H3
InChIKey
NCRWBLSVIRVJJQ-UHFFFAOYSA-N
Synonyms
methyl 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate methyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylate MFCD09971544 SCHEMBL14258614 NCRWBLSVIRVJJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.05
TPSA
54.12

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.3
Consensus LogP
1.44
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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