methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate

• ChemBase ID: 799458
• Molecular Formular: C16H18FNO2
• Molecular Mass: 275.3180232
• Monoisotopic Mass: 275.13215704
• SMILES: c1c(c2ccc(cc2[nH]1)C(=O)OC)C1C(CCCC1)F
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2C1CCCCC1F
• InChI: InChI=1S/C16H18FNO2/c1-20-16(19)10-6-7-12-13(9-18-15(12)8-10)11-4-2-3-5-14(11)17/h6-9,11,14,18H,2-5H2,1H3
• InChIKey: FLVIVLNSOAYNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
• Synonyms: trans-methyl 3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate

Database IDs

• CAS Number: 936711-51-2

CALCULATED PROPERTIES

• Acid pKa: 14.885817
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.772801
• LogD (pH = 7.4): 3.772801
• Log P: 3.772801
• Molar Refractivity: 75.2618 cm^3
• Polarizability: 29.871702 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%