1-chloro-3-[(2E)-3-ethyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]propan-2-one

• ChemBase ID: 229321
• Molecular Formular: C19H20ClNO
• Molecular Mass: 313.8212
• Monoisotopic Mass: 313.12334195
• SMILES: C\1(=C\C(=O)CCl)/N(c2c(C1(C)C)c1c(cc2)cccc1)CC
• Canonical SMILES: CCN1c2ccc3c(c2C(/C/1=C\C(=O)CCl)(C)C)cccc3
• InChI: InChI=1S/C19H20ClNO/c1-4-21-16-10-9-13-7-5-6-8-15(13)18(16)19(2,3)17(21)11-14(22)12-20/h5-11H,4,12H2,1-3H3/b17-11+
• InChIKey: PLJOKNGYMRSSSG-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(2E)-3-ethyl-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]propan-2-one
• IUPAC Traditional name: 1-chloro-3-[(2E)-3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene]propan-2-one
• Synonyms: 1-Chloro-3-(3-ethyl-1,1-dimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-propan-2-one

Database IDs

• MDL Number: MFCD06660591
• PubChem SID: 164285231
• PubChem CID: 2366357

CALCULATED PROPERTIES

• Acid pKa: 16.825901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7237415
• LogD (pH = 7.4): 4.72375
• Log P: 4.72375
• Molar Refractivity: 94.2473 cm^3
• Polarizability: 36.482353 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.18

Product Information

• Purity: 95%