methyl 3-cyclohexyl-1H-indole-6-carboxylate

• ChemBase ID: 799487
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(c2ccc(cc2[nH]1)C(=O)OC)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2C1CCCCC1
• InChI: InChI=1S/C16H19NO2/c1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11/h7-11,17H,2-6H2,1H3
• InChIKey: ISGMYFROWQKXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexyl-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-cyclohexyl-1H-indole-6-carboxylate
• Synonyms: methyl 3-cyclohexyl-1H-indole-6-carboxylate

Database IDs

• CAS Number: 494799-18-7

CALCULATED PROPERTIES

• Acid pKa: 15.273547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.190474
• LogD (pH = 7.4): 4.190474
• Log P: 4.190474
• Molar Refractivity: 75.3614 cm^3
• Polarizability: 30.218348 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%