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

• ChemBase ID: 187610
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1.Cl
• Canonical SMILES: O=C(c1c2ccccc2n(c1C)C)CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C23H25N3O2.ClH/c1-15-23(18-6-3-4-7-20(18)24(15)2)21(27)14-25-11-16-10-17(13-25)19-8-5-9-22(28)26(19)12-16;/h3-9,16-17H,10-14H2,1-2H3;1H
• InChIKey: KLCTZBVNXXOVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243520
• PubChem CID: 52993528

CALCULATED PROPERTIES

• Acid pKa: 16.783709
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0074816984
• LogD (pH = 7.4): 1.5791111
• Log P: 1.857416
• Molar Refractivity: 113.2576 cm^3
• Polarizability: 43.13709 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds