1-[5-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

• ChemBase ID: 226787
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc2c(N(C(=O)C)CC2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C24H26N2O4/c1-15(27)26-10-8-17-11-18(5-6-20(17)26)24(28)21-12-19-14-23(30-4)22(29-3)13-16(19)7-9-25(21)2/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: SKWCJFTWIYVUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)-2,3-dihydroindol-1-yl]ethanone

Database IDs

• PubChem SID: 164282697
• PubChem CID: 71753939

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4061472
• LogD (pH = 7.4): 2.4161963
• Log P: 2.416326
• Molar Refractivity: 118.0957 cm^3
• Polarizability: 44.046337 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds