methyl 6-(1-methyl-1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

• ChemBase ID: 200852
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c1(cn(c2c1cccc2)C)C(=O)C1C(C(=O)OC)CC=CC1
• Canonical SMILES: COC(=O)C1CC=CCC1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H19NO3/c1-19-11-15(12-7-5-6-10-16(12)19)17(20)13-8-3-4-9-14(13)18(21)22-2/h3-7,10-11,13-14H,8-9H2,1-2H3
• InChIKey: ICDWPHXHVHDERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(1-methyl-1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 6-(1-methylindole-3-carbonyl)cyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164256762
• PubChem CID: 3796445

CALCULATED PROPERTIES

• Acid pKa: 14.397972
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9735506
• LogD (pH = 7.4): 2.9735506
• Log P: 2.9735506
• Molar Refractivity: 85.7718 cm^3
• Polarizability: 33.725178 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds