ethyl 5-hydroxy-1,2,8-trimethyl-1H-furo[2,3-g]indole-3-carboxylate

• ChemBase ID: 190148
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(n(c2c1cc(c1c2c(co1)C)O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)c1c2c(C)co1)C
• InChI: InChI=1S/C16H17NO4/c1-5-20-16(19)13-9(3)17(4)14-10(13)6-11(18)15-12(14)8(2)7-21-15/h6-7,18H,5H2,1-4H3
• InChIKey: CFXNYTWRMDGLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1,2,8-trimethyl-1H-furo[2,3-g]indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1,2,8-trimethylfuro[2,3-g]indole-3-carboxylate

Database IDs

• PubChem SID: 164246058
• PubChem CID: 905015

CALCULATED PROPERTIES

• Acid pKa: 7.562715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.220799
• LogD (pH = 7.4): 2.9998105
• Log P: 3.2245095
• Molar Refractivity: 79.828 cm^3
• Polarizability: 32.08057 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds