(9S)-11-[2-(2-phenyl-1H-indol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221650
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)CC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C27H25N3O2/c31-26-12-6-11-24-22-13-19(16-30(24)26)15-28(17-22)27(32)18-29-23-10-5-4-9-21(23)14-25(29)20-7-2-1-3-8-20/h1-12,14,19,22H,13,15-18H2
• InChIKey: WUYZVCMCKOXBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-[2-(2-phenyl-1H-indol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277560
• PubChem CID: 52983258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.894328
• LogD (pH = 7.4): 2.894328
• Log P: 2.894328
• Molar Refractivity: 126.99 cm^3
• Polarizability: 50.23132 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds