N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide

• ChemBase ID: 200404
• Molecular Formular: C28H27BrN4O4
• Molecular Mass: 563.44238
• Monoisotopic Mass: 562.12156736
• SMILES: N1(C(=O)/C(=N\NC(=O)c2ccccc2)/c2c1ccc(c2)Br)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1c2ccc(cc2/C(=N/NC(=O)c2ccccc2)/C1=O)Br
• InChI: InChI=1S/C28H27BrN4O4/c1-17-21-15-25(37-3)24(36-2)13-19(21)11-12-32(17)16-33-23-10-9-20(29)14-22(23)26(28(33)35)30-31-27(34)18-7-5-4-6-8-18/h4-10,13-15,17H,11-12,16H2,1-3H3,(H,31,34)/b30-26-/t17-/m0/s1
• InChIKey: BBDLCTMPAXNEDN-LBGOCOBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide
• IUPAC Traditional name: N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-2-oxoindol-3-ylidene]benzohydrazide

Database IDs

• PubChem SID: 164256314
• PubChem CID: 6351469

CALCULATED PROPERTIES

• Acid pKa: 10.539402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.332869
• LogD (pH = 7.4): 4.8432136
• Log P: 4.8560886
• Molar Refractivity: 144.9032 cm^3
• Polarizability: 54.91933 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds