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

• ChemBase ID: 250825
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CCCCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)C1CCCCC1
• InChI: InChI=1S/C18H23NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h9-11,13,20H,3-8H2,1-2H3
• InChIKey: CXEMQLWMAUFGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101782-20-1
• MDL Number: MFCD00408072
• PubChem SID: 164306735
• PubChem CID: 627255

CALCULATED PROPERTIES

• Acid pKa: 9.49149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3511915
• LogD (pH = 7.4): 4.3477535
• Log P: 4.3512354
• Molar Refractivity: 86.9599 cm^3
• Polarizability: 34.411198 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 5.479

Product Information

• Purity: 95%