1-(dichloromethyl)-N-(furan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 80867
• Molecular Formular: C16H15Cl2NO2
• Molecular Mass: 324.2018
• Monoisotopic Mass: 323.04798409
• SMILES: N(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)Cc1ccco1
• Canonical SMILES: O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCc1ccco1
• InChI: InChI=1S/C16H15Cl2NO2/c17-15(18)14-12-6-2-1-4-10(12)8-13(14)16(20)19-9-11-5-3-7-21-11/h1-7,13-15H,8-9H2,(H,19,20)
• InChIKey: FTFGGNSYSXCJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-N-(furan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 1-(dichloromethyl)-N-(furan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N2-(2-furylmethyl)-1-(dichloromethyl)indane-2-carboxamide

Database IDs

• MDL Number: MFCD00118631
• PubChem SID: 162067986
• PubChem CID: 2776687

CALCULATED PROPERTIES

• Acid pKa: 11.753765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2423644
• LogD (pH = 7.4): 3.2423477
• Log P: 3.2423646
• Molar Refractivity: 83.4621 cm^3
• Polarizability: 32.00422 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true