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

• ChemBase ID: 219489
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CC(=O)N4CCCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCCCCC1)Cc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H34N4O2/c33-27-11-7-10-25-23-14-21(17-32(25)27)16-29(18-23)20-31-19-22(24-8-3-4-9-26(24)31)15-28(34)30-12-5-1-2-6-13-30/h3-4,7-11,19,21,23H,1-2,5-6,12-18,20H2
• InChIKey: QQGAORAAWOGFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({3-[2-(azepan-1-yl)-2-oxoethyl]-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-({3-[2-(azepan-1-yl)-2-oxoethyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275399
• PubChem CID: 16409392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4842938
• LogD (pH = 7.4): 0.7696828
• Log P: 2.9105468
• Molar Refractivity: 136.7709 cm^3
• Polarizability: 52.92261 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds