(1S,9S)-11-(4,5,6-trimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 215462
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c([C@@H]3CN(C(=O)c4cc5c([nH]4)cc(c(c5OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2[nH]c(cc2c(c1OC)OC)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O5/c1-29-19-9-16-15(21(30-2)22(19)31-3)8-17(24-16)23(28)25-10-13-7-14(12-25)18-5-4-6-20(27)26(18)11-13/h4-6,8-9,13-14,24H,7,10-12H2,1-3H3
• InChIKey: XRDQQFSKZRJHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(4,5,6-trimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(4,5,6-trimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164271372
• PubChem CID: 16406046

CALCULATED PROPERTIES

• Acid pKa: 12.942192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7300113
• LogD (pH = 7.4): 0.73001134
• Log P: 0.7300124
• Molar Refractivity: 117.5183 cm^3
• Polarizability: 44.73627 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds