7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 227701
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C(=O)Cc2c(C=C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C=Cc3c(CC1=O)cc(c(c3)OC)OC)c(n2C)C
• InChI: InChI=1S/C25H26N2O5/c1-15-25(19-13-18(30-3)6-7-20(19)26(15)2)21(28)14-27-9-8-16-10-22(31-4)23(32-5)11-17(16)12-24(27)29/h6-11,13H,12,14H2,1-5H3
• InChIKey: OEWDEKMRRRTKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 7,8-dimethoxy-3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-1H-3-benzazepin-2-one

Database IDs

• PubChem SID: 164283611
• PubChem CID: 71754824

CALCULATED PROPERTIES

• Acid pKa: 15.527209
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.667179
• LogD (pH = 7.4): 2.667179
• Log P: 2.667179
• Molar Refractivity: 122.8081 cm^3
• Polarizability: 47.61427 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds