ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate

• ChemBase ID: 120939
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1(c(n(c2c1c(cc(c2)O)C)CCO)C)C(=O)OCC
• Canonical SMILES: OCCn1c(C)c(c2c1cc(O)cc2C)C(=O)OCC
• InChI: InChI=1S/C15H19NO4/c1-4-20-15(19)14-10(3)16(5-6-17)12-8-11(18)7-9(2)13(12)14/h7-8,17-18H,4-6H2,1-3H3
• InChIKey: LYGWJJZVXICUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethylindole-3-carboxylate
• Synonyms: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate

Database IDs

• PubChem SID: 162215292
• PubChem CID: 4713943

CALCULATED PROPERTIES

• Acid pKa: 9.578593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3752482
• LogD (pH = 7.4): 2.3724327
• Log P: 2.3752842
• Molar Refractivity: 77.2792 cm^3
• Polarizability: 30.151552 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true