5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid

• ChemBase ID: 250685
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c12[nH]c(cc1c(cc1c2OC(C1)C)OCC)C(=O)O
• Canonical SMILES: CCOc1cc2CC(Oc2c2c1cc([nH]2)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-3-18-11-5-8-4-7(2)19-13(8)12-9(11)6-10(15-12)14(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
• InChIKey: HMLGGFSSMVUDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-2-methyl-2H,3H,8H-furo[3,2-g]indole-7-carboxylic acid
• Synonyms: 5-ethoxy-2-methyl-3,8-dihydro-2H-furo[3,2-g]indole-7-carboxylic acid

Database IDs

• MDL Number: MFCD08262011
• PubChem SID: 164306595
• PubChem CID: 16226796

CALCULATED PROPERTIES

• Acid pKa: 3.6543484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3046193
• LogD (pH = 7.4): -1.1757631
• Log P: 2.1475208
• Molar Refractivity: 69.6816 cm^3
• Polarizability: 27.628185 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%