(1S,9S)-11-[3-(2-phenyl-1H-indol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 223321
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)CCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C28H27N3O2/c32-27(29-17-20-15-23(19-29)25-11-6-12-28(33)31(25)18-20)13-14-30-24-10-5-4-9-22(24)16-26(30)21-7-2-1-3-8-21/h1-12,16,20,23H,13-15,17-19H2
• InChIKey: YXXZWCFXRIVIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[3-(2-phenyl-1H-indol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[3-(2-phenylindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164279231
• PubChem CID: 49652133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1313403
• LogD (pH = 7.4): 3.1313407
• Log P: 3.1313407
• Molar Refractivity: 131.6894 cm^3
• Polarizability: 52.07818 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds