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

• ChemBase ID: 189838
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c([C@@H]3CN(CC(=O)c4c5c([nH]c4)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,23H,7,10-13H2,1H3/t14-,15+/m1/s1
• InChIKey: DIBXVFCFCQWWDD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245748
• PubChem CID: 1795803

CALCULATED PROPERTIES

• Acid pKa: 13.442012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4665282
• LogD (pH = 7.4): 1.0471152
• Log P: 1.2765074
• Molar Refractivity: 109.6744 cm^3
• Polarizability: 42.114933 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds