N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide

• ChemBase ID: 191268
• Molecular Formular: C28H26BrN5O3
• Molecular Mass: 560.44174
• Monoisotopic Mass: 559.12190172
• SMILES: N1(C(=O)/C(=N\NC(=O)Cc2ccccc2)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Brc1ccc2c(c1)/C(=N/NC(=O)Cc1ccccc1)/C(=O)N2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H26BrN5O3/c29-21-9-10-24-22(13-21)27(31-30-25(35)12-18-5-2-1-3-6-18)28(37)34(24)17-32-14-19-11-20(16-32)23-7-4-8-26(36)33(23)15-19/h1-10,13,19-20H,11-12,14-17H2,(H,30,35)/b31-27-
• InChIKey: SYHOOJJUBOURAZ-QVTSOHHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide
• IUPAC Traditional name: N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene]-2-phenylacetohydrazide

Database IDs

• PubChem SID: 164247178
• PubChem CID: 16397634

CALCULATED PROPERTIES

• Acid pKa: 11.516485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7761543
• LogD (pH = 7.4): 2.823252
• Log P: 2.8836846
• Molar Refractivity: 145.9221 cm^3
• Polarizability: 54.588463 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds