2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 181570
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C1(=Cc2c[nH]c3c2cccc3)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1=Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17NO2/c1-17(2)8-15(19)13(16(20)9-17)7-11-10-18-14-6-4-3-5-12(11)14/h3-7,10,18H,8-9H2,1-2H3
• InChIKey: PVETXUPWVJBODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164237480
• PubChem CID: 280324

CALCULATED PROPERTIES

• Acid pKa: 15.927506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5611858
• LogD (pH = 7.4): 3.5611858
• Log P: 3.5611858
• Molar Refractivity: 79.1972 cm^3
• Polarizability: 31.38205 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds