1-ethyl-2-methyl-1H-indole

• ChemBase ID: 148140
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: CCn1c(cc2c1cccc2)C
• Canonical SMILES: CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
• InChIKey: XMOWAIVXKJWQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-indole
• IUPAC Traditional name: 1-ethyl-2-methylindole
• Synonyms: 1-Ethyl-2-methylindole; 1-Ethyl-2-Methyl-1H-indole; N-乙基-2-甲基吲哚

Database IDs

• CAS Number: 40876-94-6
• EC Number: 255-121-3
• MDL Number: MFCD01632168
• PubChem SID: 24848289; 162242317
• PubChem CID: 170432

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8520532
• LogD (pH = 7.4): 2.8520532
• Log P: 2.8520532
• Molar Refractivity: 51.9395 cm^3
• Polarizability: 21.025812 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 266-267 °C(lit.)
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13N

DETAILS

Sigma Aldrich - 136603

Packaging
25 g in glass bottle
Application
Reactant for preparation of:
• (2-hydroxyethyl)ammonium salts of 1-R-indol-3-ylsulfanyl(sulfonyl)alkanecarboxylic acids as potential immunomodulators1
• Three-bladed propeller-shaped molecules2
• Potential non-steroidal aromatase inhibitors3
• Antimycobacterial agents4