5-methoxy-7-methyl-1H-indole

• ChemBase ID: 286882
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: COc1cc2c([nH]cc2)c(C)c1
• Canonical SMILES: COc1cc(C)c2c(c1)cc[nH]2
• InChI: InChI=1S/C10H11NO/c1-7-5-9(12-2)6-8-3-4-11-10(7)8/h3-6,11H,1-2H3
• InChIKey: YGPVRHHGKCQSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-7-methyl-1H-indole
• IUPAC Traditional name: 5-methoxy-7-methyl-1H-indole
• Synonyms: 5-Methoxy-7-methyl-1H-indole

Database IDs

• CAS Number: 61019-05-4
• PubChem SID: 180672413
• PubChem CID: 12338917

CALCULATED PROPERTIES

• Acid pKa: 17.13018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.427758
• LogD (pH = 7.4): 2.427758
• Log P: 2.427758
• Molar Refractivity: 48.6489 cm^3
• Polarizability: 19.864447 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%