methyl 5-methoxy-1H-indole-3-carboxylate

• ChemBase ID: 293436
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: O=C(c1c[nH]c2c1cc(OC)cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)OC
• InChI: InChI=1S/C11H11NO3/c1-14-7-3-4-10-8(5-7)9(6-12-10)11(13)15-2/h3-6,12H,1-2H3
• InChIKey: ODBFYEWPUQVAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-1H-indole-3-carboxylate
• Synonyms: Methyl 5-methoxy-1H-indole-3-carboxylate

Database IDs

• CAS Number: 172595-68-5
• PubChem SID: 180678967
• PubChem CID: 23091969

CALCULATED PROPERTIES

• Acid pKa: 12.444615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9178134
• LogD (pH = 7.4): 1.9178097
• Log P: 1.9178135
• Molar Refractivity: 55.633 cm^3
• Polarizability: 22.474089 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%