5,7-dimethoxy-1H-indole

• ChemBase ID: 107251
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: COc1cc(OC)c2[nH]ccc2c1
• Canonical SMILES: COc1cc(OC)c2c(c1)cc[nH]2
• InChI: InChI=1S/C10H11NO2/c1-12-8-5-7-3-4-11-10(7)9(6-8)13-2/h3-6,11H,1-2H3
• InChIKey: ACIZYTYDGVHTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-1H-indole
• IUPAC Traditional name: 5,7-dimethoxy-1H-indole
• Synonyms: 5,7-DIMETHOXY INDOLE

Database IDs

• CAS Number: 27508-85-6
• PubChem SID: 162093014
• PubChem CID: 13157096

CALCULATED PROPERTIES

• Acid pKa: 15.957282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7566652
• LogD (pH = 7.4): 1.7566652
• Log P: 1.7566652
• Molar Refractivity: 50.0709 cm^3
• Polarizability: 20.582022 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203058

MP Biomedicals Rare Chemical collection