(1S,9R)-11-{[(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 218976
• Molecular Formular: C28H26ClN3O3
• Molecular Mass: 487.97734
• Monoisotopic Mass: 487.16626939
• SMILES: N1(C(=O)/C(=C\c2c(OC)cccc2)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccccc1/C=C\1/c2ccc(cc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C28H26ClN3O3/c1-35-26-7-3-2-5-19(26)12-23-22-10-9-21(29)13-25(22)32(28(23)34)17-30-14-18-11-20(16-30)24-6-4-8-27(33)31(24)15-18/h2-10,12-13,18,20H,11,14-17H2,1H3/b23-12-
• InChIKey: XKEBNRBWDQCPEE-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]-2-oxo-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164274886
• PubChem CID: 40816322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8463757
• LogD (pH = 7.4): 3.59139
• Log P: 3.61744
• Molar Refractivity: 139.1787 cm^3
• Polarizability: 52.359497 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds