3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-bromophenyl)prop-2-en-1-one

• ChemBase ID: 79769
• Molecular Formular: C24H24BrNO
• Molecular Mass: 422.35746
• Monoisotopic Mass: 421.10412639
• SMILES: N1(C2=C(c3c(cccc3)C2)/C=C/C(=O)c2ccc(cc2)Br)CCCCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C24H24BrNO/c25-20-11-9-18(10-12-20)24(27)14-13-22-21-8-4-3-7-19(21)17-23(22)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2
• InChIKey: ONVJJRWGKQMIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(4-bromophenyl)prop-2-en-1-one
• Synonyms: 3-(2-azepan-1-yl-1H-inden-3-yl)-1-(4-bromophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00204685
• PubChem SID: 162044532
• PubChem CID: 5708629

CALCULATED PROPERTIES

• Acid pKa: 16.317314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2370923
• LogD (pH = 7.4): 5.004703
• Log P: 5.737443
• Molar Refractivity: 118.2545 cm^3
• Polarizability: 43.98579 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false