4-(1-benzyl-5-methoxy-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224752
• Molecular Formular: C33H36N2O4
• Molecular Mass: 524.64994
• Monoisotopic Mass: 524.26750764
• SMILES: c1(c(n(c2c1cc(cc2)OC)Cc1ccccc1)C)C(=O)C1=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)C1=Cc3cc(OC)c(cc3CC(N1C)(C)C)OC)c(n2Cc1ccccc1)C
• InChI: InChI=1S/C33H36N2O4/c1-21-31(26-18-25(37-5)13-14-27(26)35(21)20-22-11-9-8-10-12-22)32(36)28-15-23-16-29(38-6)30(39-7)17-24(23)19-33(2,3)34(28)4/h8-18H,19-20H2,1-7H3
• InChIKey: OLBJQACFQQUVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-5-methoxy-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 4-(1-benzyl-5-methoxy-2-methylindole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepine

Database IDs

• PubChem SID: 164280662
• PubChem CID: 52905274

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.993252
• LogD (pH = 7.4): 6.0596976
• Log P: 6.060614
• Molar Refractivity: 158.0729 cm^3
• Polarizability: 60.778133 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds