2-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[(1S,9S)-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: 192130
• Molecular Formular: C29H29N5O5
• Molecular Mass: 527.57106
• Monoisotopic Mass: 527.21686905
• SMILES: N1(C(=O)/C(=N\NC(=O)COc2ccc(cc2)OC)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N/N=C/1\C(=O)N(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H29N5O5/c1-38-21-9-11-22(12-10-21)39-17-26(35)30-31-28-23-5-2-3-6-25(23)34(29(28)37)18-32-14-19-13-20(16-32)24-7-4-8-27(36)33(24)15-19/h2-12,19-20H,13-18H2,1H3,(H,30,35)/b31-28-
• InChIKey: VUHAMEDUPZMWPO-PNOGMODKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[(1S,9S)-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-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[(1S,9S)-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: 164248040
• PubChem CID: 16397793

CALCULATED PROPERTIES

• Acid pKa: 11.27716
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.41849446
• LogD (pH = 7.4): 1.5613369
• Log P: 1.6398244
• Molar Refractivity: 146.0027 cm^3
• Polarizability: 55.057404 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds