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

• ChemBase ID: 198377
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(Cn2ccc3c2cccc3)O)cccc1=O.Cl
• Canonical SMILES: OC(Cn1ccc2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C22H25N3O2.ClH/c26-19(15-24-9-8-17-4-1-2-5-20(17)24)14-23-11-16-10-18(13-23)21-6-3-7-22(27)25(21)12-16;/h1-9,16,18-19,26H,10-15H2;1H
• InChIKey: INBQJGWYXBDVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254287
• PubChem CID: 52993844

CALCULATED PROPERTIES

• Acid pKa: 14.428489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6283357
• LogD (pH = 7.4): -0.05907364
• Log P: 1.5970184
• Molar Refractivity: 108.2577 cm^3
• Polarizability: 41.934998 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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