7,8-dimethoxy-2,2,3-trimethyl-4-(2-methyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224786
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)[nH]c4c3cccc4)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C25H28N2O3/c1-15-23(18-9-7-8-10-19(18)26-15)24(28)20-11-16-12-21(29-5)22(30-6)13-17(16)14-25(2,3)27(20)4/h7-13,26H,14H2,1-6H3
• InChIKey: XLBIFTMSHAMNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2,2,3-trimethyl-4-(2-methyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 7,8-dimethoxy-2,2,3-trimethyl-4-(2-methyl-1H-indole-3-carbonyl)-1H-3-benzazepine

Database IDs

• PubChem SID: 164280696
• PubChem CID: 52905316

CALCULATED PROPERTIES

• Acid pKa: 13.444438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1807327
• LogD (pH = 7.4): 4.2688875
• Log P: 4.270136
• Molar Refractivity: 122.1004 cm^3
• Polarizability: 46.897564 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds