methyl 3-(cyclohex-1-en-1-yl)-1H-indole-6-carboxylate

• ChemBase ID: 799457
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1c(c2ccc(cc2[nH]1)C(=O)OC)C1=CCCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2C1=CCCCC1
• InChI: InChI=1S/C16H17NO2/c1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11/h5,7-10,17H,2-4,6H2,1H3
• InChIKey: NZVQALLCTVUOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclohex-1-en-1-yl)-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-(cyclohex-1-en-1-yl)-1H-indole-6-carboxylate
• Synonyms: methyl 3-cyclohexenyl-1H-indole-6-carboxylate

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.9236279
• Log P: 3.9236279
• Molar Refractivity: 76.2114 cm^3
• Polarizability: 30.140099 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.398493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9236279

PROPERTIES

Product Information

• Purity: 98%