N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 81168
• Molecular Formular: C19H18Cl3NO
• Molecular Mass: 382.71132
• Monoisotopic Mass: 381.04539724
• SMILES: O=C(C1C(c2c(cccc2)C1)C(Cl)Cl)NCCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)C1Cc2c(C1C(Cl)Cl)cccc2
• InChI: InChI=1S/C19H18Cl3NO/c20-14-7-5-12(6-8-14)9-10-23-19(24)16-11-13-3-1-2-4-15(13)17(16)18(21)22/h1-8,16-18H,9-11H2,(H,23,24)
• InChIKey: QIZNMCPJGDCXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N-(4-chlorophenethyl)-1-(dichloromethyl)indane-2-carboxamide

Database IDs

• MDL Number: MFCD02089580
• PubChem SID: 162068287
• PubChem CID: 2777012

CALCULATED PROPERTIES

• Acid pKa: 13.269084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0748234
• LogD (pH = 7.4): 5.0748234
• Log P: 5.074824
• Molar Refractivity: 100.631 cm^3
• Polarizability: 38.81716 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false