(1R,9S)-11-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 199734
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C[C@@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)c(n2C)C
• InChI: InChI=1S/C24H27N3O3/c1-15-24(19-10-18(30-3)7-8-21(19)25(15)2)22(28)14-26-11-16-9-17(13-26)20-5-4-6-23(29)27(20)12-16/h4-8,10,16-17H,9,11-14H2,1-3H3/t16?,17-/m1/s1
• InChIKey: PYLRODCXSXGOFG-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164255644
• PubChem CID: 1756042

CALCULATED PROPERTIES

• Acid pKa: 16.944952
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07246763
• LogD (pH = 7.4): 1.4576951
• Log P: 1.6997448
• Molar Refractivity: 119.7208 cm^3
• Polarizability: 45.640274 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds