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

• ChemBase ID: 186928
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n12c(C3CN(CC(=O)c4c[nH]c5c4cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(17-9-22-18-5-2-1-4-16(17)18)13-23-10-14-8-15(12-23)19-6-3-7-21(26)24(19)11-14/h1-7,9,14-15,22H,8,10-13H2
• InChIKey: FCBIUSMHBBISDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-[2-(1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-[2-(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: 164242838
• PubChem CID: 16396694

CALCULATED PROPERTIES

• Acid pKa: 13.192978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3893473
• LogD (pH = 7.4): 1.1686107
• Log P: 1.4341787
• Molar Refractivity: 103.2112 cm^3
• Polarizability: 39.610523 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds