N'-[(3Z)-2-oxo-1-{[(1S,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: 192028
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: N1(C(=O)/C(=N\NC(=O)Cc2ccccc2)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(Cc1ccccc1)N/N=C\1/c2ccccc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H27N5O3/c34-25(14-19-7-2-1-3-8-19)29-30-27-22-9-4-5-10-24(22)33(28(27)36)18-31-15-20-13-21(17-31)23-11-6-12-26(35)32(23)16-20/h1-12,20-21H,13-18H2,(H,29,34)/b30-27-
• InChIKey: LDQYDOLMVGOLCU-IKPAITLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3Z)-2-oxo-1-{[(1S,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)-2-oxo-1-{[(1S,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: 164247938
• PubChem CID: 6571741

CALCULATED PROPERTIES

• Acid pKa: 11.516774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8935844
• LogD (pH = 7.4): 2.0364628
• Log P: 2.1149318
• Molar Refractivity: 138.2993 cm^3
• Polarizability: 51.83858 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds