1-(dichloromethyl)-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 80866
• Molecular Formular: C18H18Cl2N2O
• Molecular Mass: 349.25432
• Monoisotopic Mass: 348.07961857
• SMILES: n1c(cccc1)CCNC(=O)C1C(c2c(cccc2)C1)C(Cl)Cl
• Canonical SMILES: O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C18H18Cl2N2O/c19-17(20)16-14-7-2-1-5-12(14)11-15(16)18(23)22-10-8-13-6-3-4-9-21-13/h1-7,9,15-17H,8,10-11H2,(H,22,23)
• InChIKey: PRAQTXISVZPZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 1-(dichloromethyl)-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N2-[2-(2-pyridyl)ethyl]-1-(dichloromethyl)indane-2-carboxamide

Database IDs

• MDL Number: MFCD00118626
• PubChem SID: 162067985
• PubChem CID: 2776685

CALCULATED PROPERTIES

• Acid pKa: 13.660719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2389326
• LogD (pH = 7.4): 3.2823453
• Log P: 3.2829301
• Molar Refractivity: 93.0915 cm^3
• Polarizability: 36.046547 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true