(1S,9R)-11-{[(3Z)-6-chloro-3-[(1-methyl-1H-indol-3-yl)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: 219333
• Molecular Formular: C30H27ClN4O2
• Molecular Mass: 511.01398
• Monoisotopic Mass: 510.1822538
• SMILES: N1(C(=O)/C(=C\c2cn(c3c2cccc3)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\c1cn(c2c1cccc2)C
• InChI: InChI=1S/C30H27ClN4O2/c1-32-16-20(23-5-2-3-6-27(23)32)12-25-24-10-9-22(31)13-28(24)35(30(25)37)18-33-14-19-11-21(17-33)26-7-4-8-29(36)34(26)15-19/h2-10,12-13,16,19,21H,11,14-15,17-18H2,1H3/b25-12-
• InChIKey: NPMRRGOIGHIZJN-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(3Z)-6-chloro-3-[(1-methyl-1H-indol-3-yl)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-[(1-methylindol-3-yl)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: 164275243
• PubChem CID: 16409240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.322386
• LogD (pH = 7.4): 4.0712104
• Log P: 4.0975494
• Molar Refractivity: 148.6987 cm^3
• Polarizability: 56.81087 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds