1-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-chloroethan-1-one

• ChemBase ID: 120389
• Molecular Formular: C19H18ClNO2
• Molecular Mass: 327.80472
• Monoisotopic Mass: 327.1026065
• SMILES: n1(c(c(c2c1ccc(c2)OC)C(=O)CCl)C)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1c(C)n(c2c1cc(OC)cc2)Cc1ccccc1
• InChI: InChI=1S/C19H18ClNO2/c1-13-19(18(22)11-20)16-10-15(23-2)8-9-17(16)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
• InChIKey: CEBCGMOTVYKXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-chloroethanone
• Synonyms: 1-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-chloroethanone

Database IDs

• PubChem SID: 162214742
• PubChem CID: 950403

CALCULATED PROPERTIES

• Acid pKa: 15.270669
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.157038
• LogD (pH = 7.4): 4.157038
• Log P: 4.157038
• Molar Refractivity: 93.4227 cm^3
• Polarizability: 36.730885 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true