ethyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate

• ChemBase ID: 256702
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(c(n(c2c1cc(cc2)O)CCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)ccc2n(c1C)CCC
• InChI: InChI=1S/C15H19NO3/c1-4-8-16-10(3)14(15(18)19-5-2)12-9-11(17)6-7-13(12)16/h6-7,9,17H,4-5,8H2,1-3H3
• InChIKey: CDUFRWNNFSDKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-2-methyl-1-propylindole-3-carboxylate
• Synonyms: ethyl 5-hydroxy-2-methyl-1-propyl-1H-indole-3-carboxylate

Database IDs

• MDL Number: MFCD00843632
• PubChem SID: 164312612
• PubChem CID: 809104

CALCULATED PROPERTIES

• Acid pKa: 9.491742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.431251
• LogD (pH = 7.4): 3.4278154
• Log P: 3.4312952
• Molar Refractivity: 75.2183 cm^3
• Polarizability: 29.61253 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.506

Product Information

• Purity: 95%