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

• ChemBase ID: 224801
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)C1=Cc2c(cc(c(c2)OC)OC)CCN1C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)C1=Cc3cc(OC)c(cc3CCN1C)OC)c(n2C)C
• InChI: InChI=1S/C25H28N2O4/c1-15-24(19-14-18(29-4)7-8-20(19)27(15)3)25(28)21-11-17-13-23(31-6)22(30-5)12-16(17)9-10-26(21)2/h7-8,11-14H,9-10H2,1-6H3
• InChIKey: AJIMFZVXLKEZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280711
• PubChem CID: 52905327

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6157331
• LogD (pH = 7.4): 3.6386886
• Log P: 3.6389892
• Molar Refractivity: 124.4033 cm^3
• Polarizability: 47.471844 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds