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

• ChemBase ID: 224639
• Molecular Formular: C31H32N2O4
• Molecular Mass: 496.59678
• Monoisotopic Mass: 496.23620751
• SMILES: c1(c(n(c2c1cc(cc2)OC)Cc1ccccc1)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(n2Cc1ccccc1)C
• InChI: InChI=1S/C31H32N2O4/c1-20-30(25-18-24(35-3)11-12-26(25)33(20)19-21-9-7-6-8-10-21)31(34)27-15-23-17-29(37-5)28(36-4)16-22(23)13-14-32(27)2/h6-12,15-18H,13-14,19H2,1-5H3
• InChIKey: ANYDRSQFAUOMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280549
• PubChem CID: 52905168

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.340455
• LogD (pH = 7.4): 5.363165
• Log P: 5.3634624
• Molar Refractivity: 149.0159 cm^3
• Polarizability: 57.088 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