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CAS 1158249-28-5 Methyl 5,7-dimethyl-1H-indole-2-carboxylate molecular structure lightbox
CAS RN: 1158249-28-5

Methyl 5,7-dimethyl-1H-indole-2-carboxylate

  • Product code: SSC-015551
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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 1158249-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1158249-28-5 / methyl 5,7-dimethyl-1H-indole-2-carboxylate

methyl 5,7-dimethyl-1H-indole-2-carboxylate | MFCD15201241 | 1H-indole-2-carboxylic acid, 5,7-dimethyl-, methyl ester

Standard CAS: 1158249-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158249-28-5
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
SMILES
CC1=CC(=C2C(=C1)C=C(N2)C(=O)OC)C
InChI
InChI=1S/C12H13NO2/c1-7-4-8(2)11-9(5-7)6-10(13-11)12(14)15-3/h4-6,13H,1-3H3
InChIKey
XZXOKIHPWIJXTF-UHFFFAOYSA-N
Synonyms
methyl 5,7-dimethyl-1H-indole-2-carboxylate MFCD15201241 1H-indole-2-carboxylic acid, 5,7-dimethyl-, methyl ester Methyl 5,7-Dimethylindole-2-carboxylate ALBB-014469

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.11
TPSA
42.09

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.13

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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