3-[2-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 227947
• Molecular Formular: C23H24N2O6S
• Molecular Mass: 456.51146
• Monoisotopic Mass: 456.1355075
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)CN3C(=O)Cc4c(C=C3)cc(c(c4)OC)OC)cc2)CC1)C
• Canonical SMILES: COc1cc2C=CN(C(=O)Cc2cc1OC)CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C23H24N2O6S/c1-30-21-11-15-6-8-24(23(27)13-18(15)12-22(21)31-2)14-20(26)17-4-5-19-16(10-17)7-9-25(19)32(3,28)29/h4-6,8,10-12H,7,9,13-14H2,1-3H3
• InChIKey: FJLWBANBEZYXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 3-[2-(1-methanesulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

Database IDs

• PubChem SID: 164283857
• PubChem CID: 71755067

CALCULATED PROPERTIES

• Acid pKa: 15.806001
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.93955475
• LogD (pH = 7.4): 0.93955475
• Log P: 0.93955475
• Molar Refractivity: 120.1015 cm^3
• Polarizability: 46.50844 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds