(1R,9S)-11-({3-[4-oxo-4-(pyrrolidin-1-yl)butyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219350
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCCC1)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H34N4O2/c33-27(30-13-3-4-14-30)11-5-7-22-19-31(26-9-2-1-8-24(22)26)20-29-16-21-15-23(18-29)25-10-6-12-28(34)32(25)17-21/h1-2,6,8-10,12,19,21,23H,3-5,7,11,13-18,20H2
• InChIKey: SGHORJXQNMSUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({3-[4-oxo-4-(pyrrolidin-1-yl)butyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-({3-[4-oxo-4-(pyrrolidin-1-yl)butyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275260
• PubChem CID: 16409258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4806785
• LogD (pH = 7.4): 0.78524965
• Log P: 2.9105468
• Molar Refractivity: 136.7709 cm^3
• Polarizability: 52.92352 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds