(1S,9R)-11-{[(3Z)-6-chloro-3-[(1-ethyl-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: 218985
• Molecular Formular: C31H29ClN4O2
• Molecular Mass: 525.04056
• Monoisotopic Mass: 524.19790387
• SMILES: N1(C(=O)/C(=C\c2cn(c3c2cccc3)CC)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/c2ccc(cc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C31H29ClN4O2/c1-2-34-18-21(24-6-3-4-7-28(24)34)13-26-25-11-10-23(32)14-29(25)36(31(26)38)19-33-15-20-12-22(17-33)27-8-5-9-30(37)35(27)16-20/h3-11,13-14,18,20,22H,2,12,15-17,19H2,1H3/b26-13-
• InChIKey: SIDDCUWVUDPVKI-ZMFRSBBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(3Z)-6-chloro-3-[(1-ethyl-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-ethylindol-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: 164274895
• PubChem CID: 40816328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6793346
• LogD (pH = 7.4): 4.428028
• Log P: 4.454357
• Molar Refractivity: 153.4473 cm^3
• Polarizability: 58.654625 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds