1-(dichloromethyl)-N-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 80868
• Molecular Formular: C18H24Cl2N2O2
• Molecular Mass: 371.30136
• Monoisotopic Mass: 370.12148338
• SMILES: N1(CCCNC(=O)C2C(c3c(cccc3)C2)C(Cl)Cl)CCOCC1
• Canonical SMILES: O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c19-17(20)16-14-5-2-1-4-13(14)12-15(16)18(23)21-6-3-7-22-8-10-24-11-9-22/h1-2,4-5,15-17H,3,6-12H2,(H,21,23)
• InChIKey: HCDPYHLDBBGAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-N-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 1-(dichloromethyl)-N-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N2-(3-morpholinopropyl)-1-(dichloromethyl)indane-2-carboxamide

Database IDs

• MDL Number: MFCD00118633
• PubChem SID: 162067987
• PubChem CID: 2776689

CALCULATED PROPERTIES

• Acid pKa: 13.985902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80458444
• LogD (pH = 7.4): 2.171087
• Log P: 2.3177488
• Molar Refractivity: 98.4176 cm^3
• Polarizability: 38.071415 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true