(2Z)-5,6-dimethoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227969
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C\1(=C/c2cnccc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cccnc1)/C2=O
• InChI: InChI=1S/C17H15NO3/c1-20-15-8-12-7-13(6-11-4-3-5-18-10-11)17(19)14(12)9-16(15)21-2/h3-6,8-10H,7H2,1-2H3/b13-6-
• InChIKey: MNWDHIGNWMVSCE-MLPAPPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-5,6-dimethoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-5,6-dimethoxy-2-(pyridin-3-ylmethylidene)-3H-inden-1-one

Database IDs

• PubChem SID: 164283879
• PubChem CID: 21814102

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2838356
• LogD (pH = 7.4): 2.3569489
• Log P: 2.3579876
• Molar Refractivity: 80.6416 cm^3
• Polarizability: 30.575119 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds