(1S,9S)-11-{[(3Z)-6-chloro-3-[(4-chlorophenyl)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: 219229
• Molecular Formular: C27H23Cl2N3O2
• Molecular Mass: 492.39642
• Monoisotopic Mass: 491.11673235
• SMILES: N1(C(=O)/C(=C\c2ccc(Cl)cc2)/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)Cl
• InChI: InChI=1S/C27H23Cl2N3O2/c28-20-6-4-17(5-7-20)11-23-22-9-8-21(29)12-25(22)32(27(23)34)16-30-13-18-10-19(15-30)24-2-1-3-26(33)31(24)14-18/h1-9,11-12,18-19H,10,13-16H2/b23-11-
• InChIKey: XOQKQEQYTXWIBQ-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(3Z)-6-chloro-3-[(4-chlorophenyl)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-chlorophenyl)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: 164275139
• PubChem CID: 16409143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5914936
• LogD (pH = 7.4): 4.3519197
• Log P: 4.379156
• Molar Refractivity: 137.5203 cm^3
• Polarizability: 51.706383 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