(1S,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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: 219121
• Molecular Formular: C28H26ClN3O2
• Molecular Mass: 471.97794
• Monoisotopic Mass: 471.17135477
• SMILES: N1(C(=O)/C(=C\c2ccc(cc2)C)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc2c(c1)N(CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C(=O)/C/2=C\c1ccc(cc1)C
• InChI: InChI=1S/C28H26ClN3O2/c1-18-5-7-19(8-6-18)12-24-23-10-9-22(29)13-26(23)32(28(24)34)17-30-14-20-11-21(16-30)25-3-2-4-27(33)31(25)15-20/h2-10,12-13,20-21H,11,14-17H2,1H3/b24-12-
• InChIKey: VXDVWKFYBZFTBM-MSXFZWOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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: 164275031
• PubChem CID: 16409038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4921753
• LogD (pH = 7.4): 4.260658
• Log P: 4.2885327
• Molar Refractivity: 137.7567 cm^3
• Polarizability: 51.60374 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds