2-(2,3-dimethylphenoxy)-N'-[(3E)-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]acetohydrazide

• ChemBase ID: 194885
• Molecular Formular: C30H31N5O4
• Molecular Mass: 525.59824
• Monoisotopic Mass: 525.2376045
• SMILES: N1(C(=O)/C(=N/NC(=O)COc2c(c(ccc2)C)C)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(COc1cccc(c1C)C)N/N=C\1/C(=O)N(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H31N5O4/c1-19-7-5-11-26(20(19)2)39-17-27(36)31-32-29-23-8-3-4-9-25(23)35(30(29)38)18-33-14-21-13-22(16-33)24-10-6-12-28(37)34(24)15-21/h3-12,21-22H,13-18H2,1-2H3,(H,31,36)/b32-29+/t21?,22-/m0/s1
• InChIKey: KJQFKBXQMAAVLG-IWDDMXELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-N'-[(3E)-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]acetohydrazide
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-N'-[(3E)-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]acetohydrazide

Database IDs

• PubChem SID: 164250795
• PubChem CID: 5580849

CALCULATED PROPERTIES

• Acid pKa: 11.277157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6030085
• LogD (pH = 7.4): 2.7458508
• Log P: 2.8243384
• Molar Refractivity: 149.6219 cm^3
• Polarizability: 56.05364 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds