7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224677
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: c1(c(n(c2c1ccc(c2)C)C)C)C(=O)C1=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)n(c4c3ccc(c4)C)C)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C27H32N2O3/c1-16-9-10-20-21(11-16)28(5)17(2)25(20)26(30)22-12-18-13-23(31-7)24(32-8)14-19(18)15-27(3,4)29(22)6/h9-14H,15H2,1-8H3
• InChIKey: WHICLONRJAYFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethylindole-3-carbonyl)-1H-3-benzazepine

Database IDs

• PubChem SID: 164280587
• PubChem CID: 52905193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9255633
• LogD (pH = 7.4): 5.0061035
• Log P: 5.0072336
• Molar Refractivity: 132.0383 cm^3
• Polarizability: 50.424576 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds