7-methoxy-2-methyl-1H-indole

• ChemBase ID: 795955
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(cc2cccc(c2[nH]1)OC)C
• Canonical SMILES: COc1cccc2c1[nH]c(c2)C
• InChI: InChI=1S/C10H11NO/c1-7-6-8-4-3-5-9(12-2)10(8)11-7/h3-6,11H,1-2H3
• InChIKey: PKSVZXMZMGPDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methyl-1H-indole
• IUPAC Traditional name: 7-methoxy-2-methyl-1H-indole
• Synonyms: 7-methoxy-2-methyl-1H-indole

Database IDs

• CAS Number: 53512-46-2

CALCULATED PROPERTIES

• Acid pKa: 15.764744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1138978
• LogD (pH = 7.4): 2.1138978
• Log P: 2.1138978
• Molar Refractivity: 48.7574 cm^3
• Polarizability: 19.868355 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%